Next Issue
Volume 28, April-1
Previous Issue
Volume 28, March-1
 
 
molecules-logo

Journal Browser

Journal Browser

Molecules, Volume 28, Issue 6 (March-2 2023) – 460 articles

Cover Story (view full-size image): Non-magnetic metal Pd nanoparticles are generally not very active for catalytically growing single-walled carbon nanotubes. In this issue, Qin et al. and coauthors propose a “basic support” strategy, where mesoporous magnesia with strong alkalinity is introduced as the carrier material, to improve Pd activity in the heterogeneous catalyst. The charge transfer upshifts the d-band center of Pd, which promotes the chemisorption and dissociation of carbon sources, thus shifting the metal Pd into the “Goldilocks zone” for single-walled carbon nanotube growth. Using carbon monoxide chemical vapor deposition, the magnesia-supported Pd catalyst affords the bulk synthesis of high-quality single-walled carbon nanotubes. Optical characterizations reveal an enrichment of (7, 5) species in the product, which is attributed to their particularly high stability on the Pd catalyst. View this paper
  • Issues are regarded as officially published after their release is announced to the table of contents alert mailing list.
  • You may sign up for e-mail alerts to receive table of contents of newly released issues.
  • PDF is the official format for papers published in both, html and pdf forms. To view the papers in pdf format, click on the "PDF Full-text" link, and use the free Adobe Reader to open them.
Order results
Result details
Section
Select all
Export citation of selected articles as:
18 pages, 3387 KiB  
Review
Dioscorea spp.: Bioactive Compounds and Potential for the Treatment of Inflammatory and Metabolic Diseases
by Zhen Wang, Shengnan Zhao, Siyu Tao, Guige Hou, Fenglan Zhao, Shenpeng Tan and Qingguo Meng
Molecules 2023, 28(6), 2878; https://doi.org/10.3390/molecules28062878 - 22 Mar 2023
Cited by 15 | Viewed by 4362
Abstract
Dioscorea spp. belongs to the Dioscoreaceae family, known as “yams”, and contains approximately 600 species with a wide distribution. It is a major food source for millions of people in tropical and subtropical regions. Dioscorea has great medicinal and therapeutic capabilities and is [...] Read more.
Dioscorea spp. belongs to the Dioscoreaceae family, known as “yams”, and contains approximately 600 species with a wide distribution. It is a major food source for millions of people in tropical and subtropical regions. Dioscorea has great medicinal and therapeutic capabilities and is a potential source of bioactive substances for the prevention and treatment of many diseases. In recent years, increasing attention has been paid to the phytochemicals of Dioscorea, such as steroidal saponins, polyphenols, allantoin, and, in particular, polysaccharides and diosgenin. These bioactive compounds possess anti-inflammatory activity and are protective against a variety of inflammatory diseases, such as enteritis, arthritis, dermatitis, acute pancreatitis, and neuroinflammation. In addition, they play an important role in the prevention and treatment of metabolic diseases, including obesity, dyslipidemia, diabetes, and non-alcoholic fatty liver disease. Their mechanisms of action are related to the modulation of a number of key signaling pathways and molecular targets. This review mainly summarizes recent studies on the bioactive compounds of Dioscorea and its treatment of inflammatory and metabolic diseases, and highlights the underlying molecular mechanisms. In conclusion, Dioscorea is a promising source of bioactive components and has the potential to develop novel natural bioactive compounds for the prevention and treatment of inflammatory and metabolic diseases. Full article
Show Figures

Figure 1

22 pages, 4410 KiB  
Article
Enhanced Solid-State Fluorescence of Flavin Derivatives by Incorporation in the Metal-Organic Frameworks MIL-53(Al) and MOF-5
by Dietrich Püschel, Simon Hédé, Iván Maisuls, Simon-Patrick Höfert, Dennis Woschko, Ralf Kühnemuth, Suren Felekyan, Claus A. M. Seidel, Constantin Czekelius, Oliver Weingart, Cristian A. Strassert and Christoph Janiak
Molecules 2023, 28(6), 2877; https://doi.org/10.3390/molecules28062877 - 22 Mar 2023
Cited by 3 | Viewed by 2293
Abstract
The flavin derivatives 10-methyl-isoalloxazine (MIA) and 6-fluoro-10-methyl-isoalloxazine (6F-MIA) were incorporated in two alternative metal-organic frameworks, (MOFs) MIL-53(Al) and MOF-5. We used a post-synthetic, diffusion-based incorporation into microcrystalline MIL-53 powders with one-dimensional (1D) pores and an in-situ approach during the synthesis of MOF-5 with [...] Read more.
The flavin derivatives 10-methyl-isoalloxazine (MIA) and 6-fluoro-10-methyl-isoalloxazine (6F-MIA) were incorporated in two alternative metal-organic frameworks, (MOFs) MIL-53(Al) and MOF-5. We used a post-synthetic, diffusion-based incorporation into microcrystalline MIL-53 powders with one-dimensional (1D) pores and an in-situ approach during the synthesis of MOF-5 with its 3D channel network. The maximum amount of flavin dye incorporation is 3.9 wt% for MIA@MIL-53(Al) and 1.5 wt% for 6F-MIA@MIL-53(Al), 0.85 wt% for MIA@MOF-5 and 5.2 wt% for 6F-MIA@MOF-5. For the high incorporation yields the probability to have more than one dye molecule in a pore volume is significant. As compared to the flavins in solution, the fluorescence spectrum of these flavin@MOF composites is broadened at the bathocromic side especially for MIA. Time-resolved spectroscopy showed that multi-exponential fluorescence lifetimes were needed to describe the decays. The fluorescence-weighted lifetime of flavin@MOF of 4 ± 1 ns also corresponds to those in solution but is significantly prolonged compared to the solid flavin dyes with less than 1 ns, thereby confirming the concept of “solid solutions” for dye@MOF composites. The fluorescence quantum yield (ΦF) of the flavin@MOF composites is about half of the solution but is significantly higher compared to the solid flavin dyes. Both the fluorescence lifetime and quantum yield of flavin@MOF decrease with the flavin loading in MIL-53 due to the formation of various J-aggregates. Theoretical calculations using plane-wave and QM/MM methods are in good correspondence with the experimental results and explain the electronic structures as well as the photophysical properties of crystalline MIA and the flavin@MOF composites. In the solid flavins, π-stacking interactions of the molecules lead to a charge transfer state with low oscillator strength resulting in aggregation-caused quenching (ACQ) with low lifetimes and quantum yields. In the MOF pores, single flavin molecules represent a major population and the computed MIA@MOF structures do not find π-stacking interactions with the pore walls but only weak van-der-Waals contacts which reasons the enhanced fluorescence lifetime and quantum yield of the flavins in the composites compared to their neat solid state. To analyze the orientation of flavins in MOFs, we measured fluorescence anisotropy images of single flavin@MOF-5 crystals and a static ensemble flavin@MIL53 microcrystals, respectively. Based on image information, anisotropy distributions and overall curve of the time-resolved anisotropy curves combined with theoretical calculations, we can prove that all fluorescent flavins species have a defined and rather homogeneous orientation in the MOF framework. In MIL-53, the transition dipole moments of flavins are orientated along the 1D channel axis, whereas in MOF-5 we resolved an average orientation that is tilted with respect to the cubic crystal lattice. Notably, the more hydrophobic 6F-MIA exhibits a higher degree order than MIA. The flexible MOF MIL-53(Al) was optimized essentially to the experimental large-pore form in the guest-free state with QuantumEspresso (QE) and with MIA molecules in the pores the structure contracted to close to the experimental narrow-pore form which was also confirmed by PXRD. In summary, the incorporation of flavins in MOFs yields solid-state materials with enhanced rigidity, stabilized conformation, defined orientation and reduced aggregations of the flavins, leading to increased fluorescence lifetime and quantum yield as controllable photo-luminescent and photo-physical properties. Full article
(This article belongs to the Special Issue Porous Materials: Synthetic Strategies and Applications)
Show Figures

Graphical abstract

16 pages, 1268 KiB  
Article
Effect of Different Time/Temperature Binomials on the Chemical Features, Antioxidant Activity, and Natural Microbial Load of Olive Pomace Paste
by Maria Manuela Sousa, Diana Melo Ferreira, Susana Machado, Joana C. Lobo, Anabela S. G. Costa, Josman D. Palmeira, Maria Antónia Nunes, Rita C. Alves, Helena Ferreira and Maria Beatriz P. P. Oliveira
Molecules 2023, 28(6), 2876; https://doi.org/10.3390/molecules28062876 - 22 Mar 2023
Cited by 1 | Viewed by 1537
Abstract
Olive pomace is a by-product from olive oil production that can be further processed to obtain olive pomace paste. In this work, the influence of different time/temperature binomials (65 °C/30 min; 77 °C/1 min; 88 °C/15 s; and 120 °C/20 min) on the [...] Read more.
Olive pomace is a by-product from olive oil production that can be further processed to obtain olive pomace paste. In this work, the influence of different time/temperature binomials (65 °C/30 min; 77 °C/1 min; 88 °C/15 s; and 120 °C/20 min) on the nutritional quality, chemical composition, and efficiency on control/elimination of natural microbial load of olive pomace paste was ascertained. The treatments significantly impacted the contents of ash, fat, vitamin E, phenolics (including hydroxytyrosol), flavonoids, and antioxidant activity, but not the fatty acids profile. The binomial 88 °C/15 s showed the greatest potential since it better preserved the phytochemical and antioxidant properties as well as the protein and fiber contents. This binomial is also faster and easy to be implemented at an industrial level, allowing the obtention of a safe functional ingredient to satisfy consumers’ demands for novel sustainable products, simultaneously, responding to food safety and food security concerns. Full article
(This article belongs to the Special Issue Antioxidant Activity of Foods and Natural Products)
Show Figures

Figure 1

15 pages, 6914 KiB  
Article
Phytocannabinoids: Chromatographic Screening of Cannabinoids and Loading into Lipid Nanoparticles
by Aleksandra Zielińska, Raquel da Ana, Joel Fonseca, Milena Szalata, Karolina Wielgus, Faezeh Fathi, M. Beatriz P. P. Oliveira, Rafał Staszewski, Jacek Karczewski and Eliana B. Souto
Molecules 2023, 28(6), 2875; https://doi.org/10.3390/molecules28062875 - 22 Mar 2023
Cited by 7 | Viewed by 2033
Abstract
Solid Lipid Nanoparticles (SLN) and Nanostructured Lipid Carriers (NLC) are receiving increasing interest as an approach to encapsulate natural extracts to increase the physicochemical stability of bioactives. Cannabis extract-derived cannabidiol (CBD) has potent therapeutic properties, including anti-inflammatory, antioxidant, and neuroprotective properties. In this [...] Read more.
Solid Lipid Nanoparticles (SLN) and Nanostructured Lipid Carriers (NLC) are receiving increasing interest as an approach to encapsulate natural extracts to increase the physicochemical stability of bioactives. Cannabis extract-derived cannabidiol (CBD) has potent therapeutic properties, including anti-inflammatory, antioxidant, and neuroprotective properties. In this work, physicochemical characterization was carried out after producing Compritol-based nanoparticles (cSLN or cNLC) loaded with CBD. Then, the determination of the encapsulation efficiency (EE), loading capacity (LC), particle size (Z-Ave), polydispersity index (PDI), and zeta potential were performed. Additionally, the viscoelastic profiles and differential scanning calorimetry (DSC) patterns were recorded. As a result, CBD-loaded SLN showed a mean particle size of 217.2 ± 6.5 nm, PDI of 0.273 ± 0.023, and EE of about 74%, while CBD-loaded NLC showed Z-Ave of 158.3 ± 6.6 nm, PDI of 0.325 ± 0.016, and EE of about 70%. The rheological analysis showed that the loss modulus for both lipid nanoparticle formulations was higher than the storage modulus over the applied frequency range of 10 Hz, demonstrating that they are more elastic than viscous. The crystallinity profiles of both CBD-cSLN (90.41%) and CBD-cNLC (40.18%) were determined. It may justify the obtained encapsulation parameters while corroborating the liquid-like character demonstrated in the rheological analysis. Scanning electron microscopy (SEM) study confirmed the morphology and shape of the developed nanoparticles. The work has proven that the solid nature and morphology of cSLN/cNLC strengthen these particles’ potential to modify the CBD delivery profile for several biomedical applications. Full article
(This article belongs to the Special Issue Synthesis and Application of Nanoparticles and Nanocomposites)
Show Figures

Figure 1

24 pages, 4129 KiB  
Article
Bioactive Compounds, Antioxidant Activities, and HPLC Analysis of Nine Edible Sprouts in Cambodia
by Visessakseth So, Philip Poul, Sokunvary Oeung, Pich Srey, Kimchhay Mao, Huykhim Ung, Poliny Eng, Mengkhim Heim, Marnick Srun, Chantha Chheng, Sin Chea, Tarapong Srisongkram and Natthida Weerapreeyakul
Molecules 2023, 28(6), 2874; https://doi.org/10.3390/molecules28062874 - 22 Mar 2023
Cited by 4 | Viewed by 3627
Abstract
The non-nutritional health benefits of sprouts are unconfirmed. Thus, nine sprout methanolic extracts were tested for phytoconstituents and antioxidant activity. The TPC, TCC, TFC, TAC, and TALC were measured. ABTS and DPPH radical scavenging and ferric-reducing antioxidant power assays were used to assess [...] Read more.
The non-nutritional health benefits of sprouts are unconfirmed. Thus, nine sprout methanolic extracts were tested for phytoconstituents and antioxidant activity. The TPC, TCC, TFC, TAC, and TALC were measured. ABTS and DPPH radical scavenging and ferric-reducing antioxidant power assays were used to assess the antioxidant activity. HPLC detected gallic acid, vanillin, syringic acid, chlorogenic acid, caffeic acid, and rutin in the extracts. The sprout extracts contained six compounds, with caffeic acid being the most abundant. Gallic acid, syringic acid, chlorogenic acid, caffeic acid, vanillin, and rutin were highest in soybean, black sesame, mustard, sunflower, white radish, and black sesame sprouts, respectively. Sunflower sprouts had the highest level of TCC while soybean sprouts had the highest level of TFC, Taiwanese morning glory had the highest level of TPC, mustard sprouts had the highest level of TALC, and black sesame sprouts had the highest level of TAC. Taiwanese morning glories scavenged the most DPPH and ABTS radicals. Colored and white radish sprouts had similar ferric-reducing antioxidant power. Antioxidation mechanisms varied by compound. Our findings demonstrated that sprouts have biological effects, and their short time for mass production offers an alternative food source for health benefits, and that they are useful for future research development of natural products and dietary supplements. Full article
Show Figures

Graphical abstract

12 pages, 3927 KiB  
Article
Study on Wastewater Demulsification Technology of Crude Oil in Xinjiang Oilfield
by Jingui Ma, Liqiang Ma, Yongdi Gao, Yue Qin, Zhihao Jiao, Ruibo Guo and Junwei Hou
Molecules 2023, 28(6), 2873; https://doi.org/10.3390/molecules28062873 - 22 Mar 2023
Viewed by 1194
Abstract
The Second Oil Production Plant of Xinjiang Oilfield produces a large amount of highly emulsified crude oil, which has a serious impact on the subsequent oil–water separation. At present, the concentration of demulsifier has increased to 2000 mg/L, but the demulsification effect is [...] Read more.
The Second Oil Production Plant of Xinjiang Oilfield produces a large amount of highly emulsified crude oil, which has a serious impact on the subsequent oil–water separation. At present, the concentration of demulsifier has increased to 2000 mg/L, but the demulsification effect is still poor. In this paper, the source and physical properties of highly emulsified crude oil are investigated firstly. The results show that highly emulsified crude oil is composed of three kinds of liquid: (1) conventional water flooding (WF); (2) chemical flooding (CF); (3) fracturing backflow fluid (FB). Among them, high zeta potential, low density difference, high viscosity, and small emulsion particles are responsible for the difficulty in the demulsification of the WF emulsion, while the high pH value is the reason why the CF emulsion is difficult to demulsify. Therefore, systematic experiments were implemented to investigate the optimal demulsification approach towards the three liquids above. As for the WF emulsion, it was necessary to raise the temperature to 70 °C and the concentration of the demulsifier to 200 mg/L. Moreover, it was only necessary to add 200 mg/L of demulsifier to break the CF emulsion after adjusting the pH value to 7, while no extra treatments were needed to break the FB emulsion. We hope this study can provide a new insight for the treatment of emulsions in the later stage of oilfield development. Full article
(This article belongs to the Special Issue Wastewater Treatment: Functional Materials and Advanced Technology)
Show Figures

Figure 1

14 pages, 2496 KiB  
Article
Essential Oils Distilled from Colombian Aromatic Plants and Their Constituents as Penetration Enhancers for Transdermal Drug Delivery
by Heider Carreño, Elena E. Stashenko and Patricia Escobar
Molecules 2023, 28(6), 2872; https://doi.org/10.3390/molecules28062872 - 22 Mar 2023
Cited by 3 | Viewed by 1561
Abstract
The study aimed to determine the enhanced effects of essential oils (EOs) and plant-derived molecules (PDMs) as penetration enhancers (PEs) for transdermal drug delivery (TDD) of caffeine. A 1% w/w solution of eight EOs and seven PDMs was included in the [...] Read more.
The study aimed to determine the enhanced effects of essential oils (EOs) and plant-derived molecules (PDMs) as penetration enhancers (PEs) for transdermal drug delivery (TDD) of caffeine. A 1% w/w solution of eight EOs and seven PDMs was included in the 1% caffeine carbopol hydrogel. Franz diffusion cell experiments were performed using mice with full-thickness skin. At various times over 24 h, 300 μL of the receptor were withdrawn and replaced with fresh medium. Caffeine was analyzed spectrophotometrically at 272 nm. The skin irritation effects of the hydrogels applied once a day for 21 days were investigated in mice. The steady-state flux (JSS) of the caffeine hydrogel was 30 ± 19.6 µg cm−2 h−1. An increase in caffeine JSS was induced by Lippia origanoides > Turnera diffusa > eugenol > carvacrol > limonene, with values of 150 ± 14.1, 130 ± 47.6, 101 ± 21.7, 90 ± 18.4, and 86 ± 21.0 µg cm−2 h−1, respectively. The Kp of caffeine was 2.8 ± 0.26 cm h−1, almost 2–4 times lower than that induced by Lippia origanoides > Turnera diffusa > limonene > eugenol > carvacrol, with Kp values of 11 ± 1.7, 8.8 ± 4.2, 6.8 ± 1.7, 6.3 ± 1.2, and 5.15 ± 1.0 cm h−1, respectively. No irritating effects were observed. Lippia origanoides, Turnera diffusa, eugenol, carvacrol, and limonene improved caffeine’s skin permeation. These compounds may be as effective as the PE in TDD systems. Full article
Show Figures

Graphical abstract

16 pages, 5174 KiB  
Article
Anion-Induced Structural Diversity and Optical Chromism in a Series of Cyano-Bridged Heterometallic 3d-4f Coordination Polymers
by Flavia Artizzu, Luca Pilia, Angela Serpe, Dimitrije Mara, Maria Francesca Casula, Luciano Marchiò and Paola Deplano
Molecules 2023, 28(6), 2871; https://doi.org/10.3390/molecules28062871 - 22 Mar 2023
Cited by 1 | Viewed by 1429
Abstract
The self-assembly reaction of the neutral dicyano-bis(1,10-phenanthroline) iron(II) complex with lanthanide ions (Ln = Eu(III), Gd(III), Er(III)) provided two different classes of heterometallic cyano-bridged 3d-4f architectures depending on the nature of the counteranion, irrespective of the size of the 4 [...] Read more.
The self-assembly reaction of the neutral dicyano-bis(1,10-phenanthroline) iron(II) complex with lanthanide ions (Ln = Eu(III), Gd(III), Er(III)) provided two different classes of heterometallic cyano-bridged 3d-4f architectures depending on the nature of the counteranion, irrespective of the size of the 4f metal ion. Tetranuclear oligomers with a squared Fe2Ln2 core were isolated when using nitrate salts, whereas unusual 1D polymeric chains were obtained when resorting to triflate salts under the same synthetic conditions. It is shown that the different structural motifs have a remarkable impact on the thermal stability and the optical properties of the compounds, which display a notable optical ipsochromism of the parent Fe(II) complex upon coordination with the Ln ion. This effect is significantly more pronounced in the polymeric chain than in the Fe2Ln2 oligomer both in solution and in the solid state. Structural evidence suggests that this behavior is likely related to the geometry of the CN-Ln bridge. On the other hand, more extended π-stacking interactions in the oligomer give rise to a broad charge-transfer absorption (600–1500 nm), making this compound promising as NIR absorber. Density Functional Theory calculations and electrochemical studies demonstrate that the observed negative chromism originates from the stabilization of a mixed metal/cyanide character HOMO with respect to a phenanthroline-centered LUMO. Full article
(This article belongs to the Special Issue Coordination Polymers: Design Guidelines and Materials Perspective)
Show Figures

Graphical abstract

17 pages, 1245 KiB  
Article
Targeted HPTLC Profile, Quantification of Flavonoids and Phenolic Acids, and Antimicrobial Activity of Dodonaea angustifolia (L.f.) Leaves and Flowers
by Fekade Beshah Tessema, Yilma Hunde Gonfa, Tilahun Belayneh Asfaw, Mesfin Getachew Tadesse, Tigist Getachew Tadesse, Archana Bachheti, Mohammed O. Alshaharni, Pankaj Kumar, Vinod Kumar, Ivan Širić, Sami Abou Fayssal, Kundan Kumar Chaubey and Rakesh Kumar Bachheti
Molecules 2023, 28(6), 2870; https://doi.org/10.3390/molecules28062870 - 22 Mar 2023
Cited by 5 | Viewed by 1993
Abstract
In East Africa, Dodonaea angustifolia (L.f.) is a well-known medicinal herb. Its leaf is primarily studied in light of its ethnobotanical use. In terms of phytochemistry and biological activity, its flower is not studied. In a prior study, our team looked into phytochemical [...] Read more.
In East Africa, Dodonaea angustifolia (L.f.) is a well-known medicinal herb. Its leaf is primarily studied in light of its ethnobotanical use. In terms of phytochemistry and biological activity, its flower is not studied. In a prior study, our team looked into phytochemical screening, antioxidant activity, and total phenolic levels. This study aims to compare the profiles and biological activities of the leaf and flower samples of D. angustifolia and to present therapeutic alternatives. The leaf and flower sample powders were extracted with methanol using ultrasound-assisted extraction (UAE). HPTLC profile was obtained using CAMAG—HPTLC equipped with VisionCATS software. Antimicrobial agar well diffusion assay and minimum inhibition concentration (MIC) were determined. The leaf and flower extracts of D. angustifolia showed antibacterial activity with a MIC value of 20 µg/mL against Enterococcus faecalis and Listeria monocytogenes. Similarly, 40 µg/mL was found to be effective against Aspergillus flavus. D. angustifolia flower is a rich source of flavonoids and phenolic acids. Because of its antibacterial properties and profile, which are almost the same, the flower is emerging as a viable option for medicinal alternatives. Full article
(This article belongs to the Special Issue Antimicrobial Activity of Plant Extracts and Their Derivatives)
Show Figures

Figure 1

18 pages, 4578 KiB  
Article
A Simple and Easily Implemented Method for the Regioselective Introduction of Deuterium into Azolo[1,5-a]pyrimidines Molecules
by Gevorg G. Danagulyan, Henrik A. Panosyan, Vache K. Gharibyan and Ani H. Hasratyan
Molecules 2023, 28(6), 2869; https://doi.org/10.3390/molecules28062869 - 22 Mar 2023
Cited by 1 | Viewed by 1042
Abstract
A method for the technically easy-to-implement synthesis of deuterium-labeled pyrazolo[1,5-a]pyrimidines and 1,2,4-triazolo[1,5-a]pyrimidines have been developed. The regioselectivity of such transformations has been shown. 1H NMR and mass spectrometric methods have proved the quantitative nature of such transformations and [...] Read more.
A method for the technically easy-to-implement synthesis of deuterium-labeled pyrazolo[1,5-a]pyrimidines and 1,2,4-triazolo[1,5-a]pyrimidines have been developed. The regioselectivity of such transformations has been shown. 1H NMR and mass spectrometric methods have proved the quantitative nature of such transformations and the kinetics of deuterium exchange has been studied. Spectrally, at different temperatures (+30 °C, −10 °C and −15 °C), the kinetics of the process was studied both in CD3OD and in deuterated alkali. Full article
(This article belongs to the Section Organic Chemistry)
Show Figures

Figure 1

18 pages, 3462 KiB  
Article
A Stable Fe-Zn Modified Sludge-Derived Biochar for Diuron Removal: Kinetics, Isotherms, Mechanism, and Practical Research
by Yucan Liu, Xianguo Ji, Ying Wang, Yan Zhang, Yanxiang Zhang, Wei Li, Jiang Yuan, Dong Ma, Hongwei Sun and Jinming Duan
Molecules 2023, 28(6), 2868; https://doi.org/10.3390/molecules28062868 - 22 Mar 2023
Cited by 4 | Viewed by 1612
Abstract
To remove typical herbicide diuron effectively, a novel sludge-derived modified biochar (SDMBC600) was prepared using sludge-derived biochar (SDBC600) as raw material and Fe-Zn as an activator and modifier in this study. The physico-chemical properties of SDMBC600 and the adsorption behavior of diuron on [...] Read more.
To remove typical herbicide diuron effectively, a novel sludge-derived modified biochar (SDMBC600) was prepared using sludge-derived biochar (SDBC600) as raw material and Fe-Zn as an activator and modifier in this study. The physico-chemical properties of SDMBC600 and the adsorption behavior of diuron on the SDMBC600 were studied systematically. The adsorption mechanisms as well as practical applications of SDMBC600 were also investigated and examined. The results showed that the SDMBC600 was chemically loaded with Fe-Zn and SDMBC600 had a larger specific surface area (204 m2/g) and pore volume (0.0985 cm3/g). The adsorption of diuron on SDMBC600 followed pseudo-second-order kinetics and the Langmuir isotherm model, with a maximum diuron adsorption capacity of 17.7 mg/g. The biochar could maintain a good adsorption performance (8.88–12.9 mg/g) under wide water quality conditions, in the pH of 2–10 and with the presence of humic acid and six typical metallic ions of 0–20 mg/L. The adsorption mechanisms of SDMBC600 for diuron were found to include surface complexation, π–π binding, hydrogen bonding, as well as pore filling. Additionally, the SDMBC600 was tested to be very stable with very low Fe and Zn leaching concentration ≤0.203 mg/L in the wide pH range. In addition, the SDMBC600 could maintain a high adsorption capacity (99.6%) after four times of regeneration and therefore, SDMBC600 could have a promising application for diuron removal in water treatment. Full article
Show Figures

Graphical abstract

17 pages, 1250 KiB  
Article
Phytochemical Screening and Antioxidant Activity of Selected Estonian Galium Species
by Pille-Riin Laanet, Piret Saar-Reismaa, Piia Jõul, Olga Bragina and Merike Vaher
Molecules 2023, 28(6), 2867; https://doi.org/10.3390/molecules28062867 - 22 Mar 2023
Cited by 7 | Viewed by 2496
Abstract
The aim of the present study was to examine three different Galium species from the native population of Estonia, Galium verum, Galium aparine, and Galium mollugo, to characterise their non-volatile and volatile phytochemical composition and antioxidant activity. The main groups [...] Read more.
The aim of the present study was to examine three different Galium species from the native population of Estonia, Galium verum, Galium aparine, and Galium mollugo, to characterise their non-volatile and volatile phytochemical composition and antioxidant activity. The main groups of bioactive compounds in the plants were quantified by colorimetric tests, showing high concentrations of polyphenols (up to 27.2 ± 1.5 mg GAE/g), flavonoids (up to 7.3 ± 0.5 mg QE/g) and iridoids (up to 40.8 ± 2.9 mg AE/g). The species were compared using HPLC-DAD-MS/MS, revealing some key differences in the phytochemical makeup of the extracts. The most abundant compound in the extracts of Galium verum blossoms and herb was found to be asperuloside, in Galium aparine herb, asperulosidic acid, and in Galium mollugo herb, chlorogenic acid. Additionally, the composition of volatile compounds was analysed by SPME-GC-MS. The degree of variability between the samples was high, but three volatiles, hexanal, anethole, and β-caryophyllene, were quantified (≥1%) in all analysed samples. The antioxidative activity of all extracts was evaluated using the ORACFL method, demonstrating that the Galium species from Estonia all exhibit strong antioxidant capacity (up to 9.3 ± 1.2 mg TE/g). Out of the extracts studied, Galium verum blossoms contained the highest amounts of bioactives and had the strongest antioxidant capacity. Full article
Show Figures

Figure 1

14 pages, 3529 KiB  
Article
Development of AMBER Parameters for Molecular Simulations of Selected Boron-Based Covalent Ligands
by Maria Assunta Chiacchio, Laura Legnani, Enrico Mario Alessandro Fassi, Gabriella Roda and Giovanni Grazioso
Molecules 2023, 28(6), 2866; https://doi.org/10.3390/molecules28062866 - 22 Mar 2023
Cited by 1 | Viewed by 1941
Abstract
Boron containing compounds (BCCs) aroused increasing interest in the scientific community due to their wide application as drugs in various fields. In order to design new compounds hopefully endowed with pharmacological activity and also investigate their conformational behavior, the support of computational studies [...] Read more.
Boron containing compounds (BCCs) aroused increasing interest in the scientific community due to their wide application as drugs in various fields. In order to design new compounds hopefully endowed with pharmacological activity and also investigate their conformational behavior, the support of computational studies is crucial. Nevertheless, the suitable molecular mechanics parameterization and the force fields needed to perform these simulations are not completely available for this class of molecules. In this paper, Amber force field parameters for phenyl-, benzyl-, benzylamino-, and methylamino-boronates, a group of boron-containing compounds involved in different branches of the medicinal chemistry, were created. The robustness of the obtained data was confirmed through molecular dynamics simulations on ligand/β-lactamases covalent complexes. The ligand torsional angles, populated over the trajectory frames, were confirmed by values found in the ligand geometries, located through optimizations at the DFT/B3LYP/6-31g(d) level, using water as a solvent. In summary, this study successfully provided a library of parameters, opening the possibility to perform molecular dynamics simulations of this class of boron-containing compounds. Full article
Show Figures

Graphical abstract

21 pages, 3626 KiB  
Article
In Vitro Antiglycation and Methylglyoxal Trapping Effect of Peppermint Leaf (Mentha × piperita L.) and Its Polyphenols
by Izabela Fecka, Katarzyna Bednarska and Adam Kowalczyk
Molecules 2023, 28(6), 2865; https://doi.org/10.3390/molecules28062865 - 22 Mar 2023
Cited by 2 | Viewed by 2122
Abstract
The most significant reactive α-dicarbonyl RCS involved in the pathomechanism of glycation and related diseases is methylglyoxal (MGO). Hyperglycemia promotes the generation of MGO and leads to the formation of advanced glycation end products (AGEs). Therefore, MGO trapping and glycation inhibition appear to [...] Read more.
The most significant reactive α-dicarbonyl RCS involved in the pathomechanism of glycation and related diseases is methylglyoxal (MGO). Hyperglycemia promotes the generation of MGO and leads to the formation of advanced glycation end products (AGEs). Therefore, MGO trapping and glycation inhibition appear to be important therapeutic targets in prediabetes, diabetes, and in the early prevention of hyperglycemic complications. Peppermint leaf is commonly used as herbal tea, rich in polyphenols. Eriocitrin, its predominant component, in a double-blind, randomized controlled study reversed the prediabetic condition in patients. However, the antiglycation activity of this plant material and its polyphenols has not been characterized to date. Therefore, the aim of this study was to evaluate the ability of a peppermint leaf dry extract and its polyphenols to inhibit non-enzymatic protein glycation in a model with bovine serum albumin (BSA) and MGO as a glycation agent. Peppermint polyphenols were also evaluated for their potential to trap MGO in vitro, and the resulting adducts were analyzed by UHPLC-ESI-MS. To relate chemical composition to glycation inhibitory activity, the obtained peppermint extract was subjected to qualitative and quantitative analysis. The capability of peppermint leaf polyphenols to inhibit glycation (27.3–77.2%) and form adducts with MGO was confirmed. In the case of flavone aglycones, mono- and di-adducts with MGO were observed, while eriodictyol and eriocitrin effectively produced only mono-adducts. Rosmarinic acid and luteolin-7-O-glycosides did not reveal this action. IC50 of the peppermint leaf dry extract was calculated at 2 mg/mL, equivalent to a concentration of 1.8 μM/mL of polyphenols, including ~1.4 μM/mL of flavonoids and ~0.4 μM/mL of phenolic acids. The contribution of the four major components to the anti-AGE activity of the extract was estimated at 86%, including eriocitrin 35.4%, rosmarinic acid 25.6%, luteolin-7-O-rutinoside 16.9%, luteolin-7-O-β-glucuronoside 8.1%, and others 14%. The effect of peppermint dry extract and polyphenols in inhibiting MGO-induced glycation in vitro was comparable to that of metformin used as a positive control. Full article
Show Figures

Graphical abstract

28 pages, 10358 KiB  
Review
Some Nanocarrier’s Properties and Chemical Interaction Mechanisms with Flavones
by Cecilia Espíndola
Molecules 2023, 28(6), 2864; https://doi.org/10.3390/molecules28062864 - 22 Mar 2023
Cited by 3 | Viewed by 1620
Abstract
Flavones such as 7,8-dihydroxyflavone (tropoflavin), 5,6,7-trihydroxyflavone (baicalein), 3′,4′,5,6-tetrahydroxyflavone (luteolin), 3,3′,4′,5,5′,7-hexahydroxyflavone (myricetin), 4′,5,7-trihydroxyflavone (apigenin), and 5,7-dihydroxyflavone (chrysin) are important both for their presence in natural products and for their pharmacological applications. However, due to their chemical characteristics and their metabolic processes, they have [...] Read more.
Flavones such as 7,8-dihydroxyflavone (tropoflavin), 5,6,7-trihydroxyflavone (baicalein), 3′,4′,5,6-tetrahydroxyflavone (luteolin), 3,3′,4′,5,5′,7-hexahydroxyflavone (myricetin), 4′,5,7-trihydroxyflavone (apigenin), and 5,7-dihydroxyflavone (chrysin) are important both for their presence in natural products and for their pharmacological applications. However, due to their chemical characteristics and their metabolic processes, they have low solubility and low bioavailability. Knowledge about the physicochemical properties of nanocarriers and the possible mechanisms of covalent and non-covalent interaction between nanoparticles (NPs) and drugs is essential for the design of nanocarriers to improve the bioavailability of molecules with pharmacological potential, such as tropoflavin, baicalein, luteolin, myricetin, apigenin, and chrysin. The parameters of characterization of some NPs of these flavones, such as size, polydispersity index (PDI), zeta potential, encapsulation efficiency (EE), and % release/time, utilized in biomedical applications and the covalent and non-covalent interactions existing between the polymeric NPs and the drug were analyzed. Similarly, the presence of functional groups in the functionalized carbon nanotubes (CNTs), as well as the effect of pH on the % adsorption of flavonoids on functionalized multi-walled carbon nanotubes (MWCNT-COOH), were analyzed. Non-covalent interaction mechanisms between polymeric NPs and flavones, and covalent interaction mechanisms that could exist between the NPs and the amino and hydroxyl functional groups, are proposed. Full article
Show Figures

Figure 1

21 pages, 5537 KiB  
Review
AIEgen-Based Nanomaterials for Bacterial Imaging and Antimicrobial Applications: Recent Advances and Perspectives
by Zipeng Shen, Yinzhen Pan, Dingyuan Yan, Dong Wang and Ben Zhong Tang
Molecules 2023, 28(6), 2863; https://doi.org/10.3390/molecules28062863 - 22 Mar 2023
Cited by 3 | Viewed by 2086
Abstract
Microbial infections have always been a thorny problem. Multi-drug resistant (MDR) bacterial infections rendered the antibiotics commonly used in clinical treatment helpless. Nanomaterials based on aggregation-induced emission luminogens (AIEgens) recently made great progress in the fight against microbial infections. As a family of [...] Read more.
Microbial infections have always been a thorny problem. Multi-drug resistant (MDR) bacterial infections rendered the antibiotics commonly used in clinical treatment helpless. Nanomaterials based on aggregation-induced emission luminogens (AIEgens) recently made great progress in the fight against microbial infections. As a family of photosensitive antimicrobial materials, AIEgens enable the fluorescent tracing of microorganisms and the production of reactive oxygen (ROS) and/or heat upon light irradiation for photodynamic and photothermal treatments targeting microorganisms. The novel nanomaterials constructed by combining polymers, antibiotics, metal complexes, peptides, and other materials retain the excellent antimicrobial properties of AIEgens while giving other materials excellent properties, further enhancing the antimicrobial effect of the material. This paper reviews the research progress of AIEgen-based nanomaterials in the field of antimicrobial activity, focusing on the materials’ preparation and their related antimicrobial strategies. Finally, it concludes with an outlook on some of the problems and challenges still facing the field. Full article
(This article belongs to the Special Issue New Insights in Antimicrobial Nanomaterials)
Show Figures

Figure 1

13 pages, 2491 KiB  
Article
Thermodynamics Evaluation of Selective Hydride Reduction for α,β-Unsaturated Carbonyl Compounds
by Bao-Long Chen, Sha Jing and Xiao-Qing Zhu
Molecules 2023, 28(6), 2862; https://doi.org/10.3390/molecules28062862 - 22 Mar 2023
Viewed by 1527
Abstract
The selective reduction of α,β-unsaturated carbonyl compounds is one of the core reactions and also a difficult task for organic synthesis. We have been attempting to study the thermodynamic data of these compounds to create a theoretical basis for organic synthesis and computational [...] Read more.
The selective reduction of α,β-unsaturated carbonyl compounds is one of the core reactions and also a difficult task for organic synthesis. We have been attempting to study the thermodynamic data of these compounds to create a theoretical basis for organic synthesis and computational chemistry. By electrochemical measurement method and titration calorimetry, in acetonitrile at 298 K, the hydride affinity of two types of unsaturated bonds in α,β-unsaturated carbonyl compounds, their single-electron reduction potential, and the single-electron reduction potential of the corresponding radical intermediate are determined. Their hydrogen atom affinity, along with the hydrogen atom affinity and proton affinity of the corresponding radical anion, is also derived separately based on thermodynamic cycles. The above data are used to establish the corresponding “Molecule ID Card” (Molecule identity card) and analyze the reduction mechanism of unsaturated carbonyl compounds. Primarily, the mixture of any carbonyl hydride ions and Ac-tempo+ will stimulate hydride transfer process and create corresponding α,β-unsaturated carbonyl compounds and Ac-tempoH from a thermodynamic point of view. Full article
(This article belongs to the Section Organic Chemistry)
Show Figures

Figure 1

16 pages, 1749 KiB  
Review
Capsaicin and Zinc Signalling Pathways as Promising Targets for Managing Insulin Resistance and Type 2 Diabetes
by Parisa Vahidi Ferdowsi, Kiran D. K. Ahuja, Jeffrey M. Beckett and Stephen Myers
Molecules 2023, 28(6), 2861; https://doi.org/10.3390/molecules28062861 - 22 Mar 2023
Cited by 5 | Viewed by 2449
Abstract
The global burden of type 2 diabetes (T2DM) has led to significant interest in finding novel and effective therapeutic targets for this chronic disorder. Bioactive food components have effectively improved abnormal glucose metabolism associated with this disease. Capsaicin and zinc are food components [...] Read more.
The global burden of type 2 diabetes (T2DM) has led to significant interest in finding novel and effective therapeutic targets for this chronic disorder. Bioactive food components have effectively improved abnormal glucose metabolism associated with this disease. Capsaicin and zinc are food components that have shown the potential to improve glucose metabolism by activating signalling events in the target cells. Capsaicin and zinc stimulate glucose uptake through the activation of distinct pathways (AMPK and AKT, respectively); however, calcium signal transduction seems to be the common pathway between the two. The investigation of molecular pathways that are activated by capsaicin and zinc has the potential to lead to the discovery of new therapeutic targets for T2DM. Therefore, this literature review aims to provide a summary of the main signalling pathways triggered by capsaicin and zinc in glucose metabolism. Full article
Show Figures

Figure 1

16 pages, 6535 KiB  
Article
Influencing Factors and Evaluation of the Self-Healing Behavior of Asphalt Binder Using Molecular Dynamics Simulation Method
by Yan Li, Haiwei Zhang, Zirui Wu and Bowei Sun
Molecules 2023, 28(6), 2860; https://doi.org/10.3390/molecules28062860 - 22 Mar 2023
Cited by 3 | Viewed by 1264
Abstract
In order to investigate the self-healing behavior of asphalt binder at the molecule scale, the self-healing models of neat and aged asphalt binder with different damage degrees were established by introducing a vacuum pad between two layers filled with asphalt molecules. With this [...] Read more.
In order to investigate the self-healing behavior of asphalt binder at the molecule scale, the self-healing models of neat and aged asphalt binder with different damage degrees were established by introducing a vacuum pad between two layers filled with asphalt molecules. With this model, the self-healing process was simulated at various healing conditions to reveal the effects of oxidative aging, damage degree and healing temperature on the self-healing property. In addition, self-healing efficiency was evaluated using the indexes representative of the characteristics of different self-healing stages. Our results show that the oxidative aging weakened the stacked structure of the asphalt binder and increased the healing activation energy barrier. The increasing damage degree extended the distance for particles to travel, thus prolonging the time required for the crack interfaces contacting with each other. The elevated temperature improved the molecular mobility by supplying more energy to the molecular system. Furthermore, the self-healing process was evaluated quantitatively by the density variation at the crack closing stage and the diffusion coefficient at the intrinsic healing stage. The duration of each stage was influenced by the oxidative aging, damage degree and healing temperature. The findings in this paper are helpful to reveal and evaluate the self-healing property of asphalt binder. Full article
(This article belongs to the Special Issue Chemistry in Pavement Materials)
Show Figures

Figure 1

8 pages, 1264 KiB  
Communication
Trap-and-Track for Characterizing Surfactants at Interfaces
by Jeonghyeon Kim and Olivier J. F. Martin
Molecules 2023, 28(6), 2859; https://doi.org/10.3390/molecules28062859 - 22 Mar 2023
Cited by 1 | Viewed by 1441
Abstract
Understanding the behavior of surfactants at interfaces is crucial for many applications in materials science and chemistry. Optical tweezers combined with trajectory analysis can become a powerful tool for investigating surfactant characteristics. In this study, we perform trap-and-track analysis to compare the behavior [...] Read more.
Understanding the behavior of surfactants at interfaces is crucial for many applications in materials science and chemistry. Optical tweezers combined with trajectory analysis can become a powerful tool for investigating surfactant characteristics. In this study, we perform trap-and-track analysis to compare the behavior of cetyltrimethylammonium bromide (CTAB) and cetyltrimethylammonium chloride (CTAC) at water–glass interfaces. We use optical tweezers to trap a gold nanoparticle and statistically analyze the particle’s movement in response to various surfactant concentrations, evidencing the rearrangement of surfactants adsorbed on glass surfaces. Our results show that counterions have a significant effect on surfactant behavior at the interface. The greater binding affinity of bromide ions to CTA+ micelle surfaces reduces the repulsion among surfactant head groups and enhances the mobility of micelles adsorbed on the interface. Our study provides valuable insights into the behavior of surfactants at interfaces and highlights the potential of optical tweezers for surfactant research. The development of this trap-and-track approach can have important implications for various applications, including drug delivery and nanomaterials. Full article
Show Figures

Figure 1

12 pages, 2710 KiB  
Article
Monitoring the Release of Methylglyoxal (MGO) from Honey and Honey-Based Formulations
by Md Lokman Hossain, Lee Yong Lim, Katherine Hammer, Dhanushka Hettiarachchi and Cornelia Locher
Molecules 2023, 28(6), 2858; https://doi.org/10.3390/molecules28062858 - 22 Mar 2023
Cited by 5 | Viewed by 2096
Abstract
Methylglyoxal (MGO) is considered to be one of the vital components responsible for the anti-bacterial activity of Leptospermum spp. (Manuka) honey. While many studies have demonstrated a dose-dependent antibacterial activity for MGO in vitro, from a therapeutic viewpoint, it is also important to [...] Read more.
Methylglyoxal (MGO) is considered to be one of the vital components responsible for the anti-bacterial activity of Leptospermum spp. (Manuka) honey. While many studies have demonstrated a dose-dependent antibacterial activity for MGO in vitro, from a therapeutic viewpoint, it is also important to confirm its release from Manuka honey and also from Manuka honey-based formulations. This study is the first to report on the release profile of MGO from five commercial products containing Manuka honey using a Franz diffusion cell and High-Performance Liquid Chromatography (HPLC) analysis. The release of MGO expressed as percentage release of MGO content at baseline was monitored over a 12 h period and found to be 99.49 and 98.05% from an artificial honey matrix and NZ Manuka honey, respectively. For the investigated formulations, a time-dependent % MGO release between 85% and 97.18% was noted over the 12 h study period. Full article
Show Figures

Figure 1

16 pages, 1988 KiB  
Article
Antifungal Action of Herbal Plants’ Glycolic Extracts against Candida Species
by Vanessa Marques Meccatti, Lana Ferreira Santos, Lara Steffany de Carvalho, Clara Bulhões Souza, Cláudio Antonio Talge Carvalho, Maria Cristina Marcucci, Amjad Abu Hasna and Luciane Dias de Oliveira
Molecules 2023, 28(6), 2857; https://doi.org/10.3390/molecules28062857 - 22 Mar 2023
Cited by 6 | Viewed by 2934
Abstract
Candida spp. cause fungal infection that affects patients’ oral health. This study aimed to evaluate the isolated and synergistic antifungal effect of Rosa centifolia L., Curcuma longa L., Rosmarinus officinalis L., and Punica granatum L. glycolic extracts against Candida albicans, Candida dubliniensis [...] Read more.
Candida spp. cause fungal infection that affects patients’ oral health. This study aimed to evaluate the isolated and synergistic antifungal effect of Rosa centifolia L., Curcuma longa L., Rosmarinus officinalis L., and Punica granatum L. glycolic extracts against Candida albicans, Candida dubliniensis, Candida tropicalis, and Candida krusei planktonic and biofilm forms. The plant extracts were chemically characterized and the main compounds were quantified by high-performance liquid chromatography (HPLC-DAD) analysis. The minimum inhibitory and minimum fungicidal concentrations of the extracts were determined, and antibiofilm activity was evaluated by MTT assay. Data were analyzed by one-way ANOVA and Tukey’s tests, and by Kruskal–Wallis and Dunn’s tests, considering a significance level of 5%. The main compounds identified in each of the extracts were: p-coumaric acid (2153.22 μg/100 mL) in the rosemary extract, gallotannins (4318.31 μg/100 mL) in the pomegranate extract, quercetin derivatives (3316.50 μg/100 mL) in the extract of white roses, and curcumin (135.09 μg/100 mL) in the turmeric extract. The combination of R. centifolia and C. longa glycolic extracts was effective against C. albicans, C. dubliniensis, and C. tropicalis biofilms over different periods (p < 0.05). The combination of R. officinalis and P. granatum glycolic extracts was effective against C. albicans and C. krusei biofilms after 30 min, and against C. tropicalis after 24 h, with all combinations showing an average reduction of 50% in cell viability (p < 0.05). In conclusion, the combined plant extracts have antifungal and antibiofilm action against Candida spp. in different concentrations and times of action. Full article
(This article belongs to the Section Natural Products Chemistry)
Show Figures

Figure 1

13 pages, 777 KiB  
Article
Characterization of Beef Coming from Different European Countries through Stable Isotope (H, C, N, and S) Ratio Analysis
by Luana Bontempo, Matteo Perini, Silvia Pianezze, Micha Horacek, Andreas Roßmann, Simon D. Kelly, Freddy Thomas, Katharina Heinrich, Claus Schlicht, Antje Schellenberg, Jurian Hoogewerff, Gerhard Heiss, Bernhard Wimmer and Federica Camin
Molecules 2023, 28(6), 2856; https://doi.org/10.3390/molecules28062856 - 22 Mar 2023
Cited by 8 | Viewed by 1798
Abstract
The need to guarantee the geographical origin of food samples has become imperative in recent years due to the increasing amount of food fraud. Stable isotope ratio analysis permits the characterization and origin control of foodstuffs, thanks to its capability to discriminate between [...] Read more.
The need to guarantee the geographical origin of food samples has become imperative in recent years due to the increasing amount of food fraud. Stable isotope ratio analysis permits the characterization and origin control of foodstuffs, thanks to its capability to discriminate between products having different geographical origins and derived from different production systems. The Framework 6 EU-project “TRACE” generated hydrogen (2H/1H), carbon (13C/12C), nitrogen (15N/14N), and sulphur (34S/32S) isotope ratio data from 227 authentic beef samples. These samples were collected from a total of 13 sites in eight countries. The stable isotope analysis was completed by combining IRMS with a thermal conversion elemental analyzer (TC/EA) for the analysis of δ(2H) and an elemental analyzer (EA) for the determination of δ(13C), δ(15N), and δ(34S). The results show the potential of this technique to detect clustering of samples due to specific environmental conditions in the areas where the beef cattle were reared. Stable isotope measurements highlighted statistical differences between coastal and inland regions, production sites at different latitudes, regions with different geology, and different farming systems related to the diet the animals were consuming (primarily C3- or C4-based or a mixed one). Full article
Show Figures

Graphical abstract

15 pages, 2128 KiB  
Article
Interlaboratory Evaluation of a User-Friendly Benchtop Mass Spectrometer for Multiple-Attribute Monitoring Studies of a Monoclonal Antibody
by Claire I. Butré, Valentina D’Atri, Hélène Diemer, Olivier Colas, Elsa Wagner, Alain Beck, Sarah Cianferani, Davy Guillarme and Arnaud Delobel
Molecules 2023, 28(6), 2855; https://doi.org/10.3390/molecules28062855 - 22 Mar 2023
Cited by 8 | Viewed by 3000
Abstract
In the quest to market increasingly safer and more potent biotherapeutic proteins, the concept of the multi-attribute method (MAM) has emerged from biopharmaceutical companies to boost the quality-by-design process development. MAM strategies rely on state-of-the-art analytical workflows based on liquid chromatography coupled to [...] Read more.
In the quest to market increasingly safer and more potent biotherapeutic proteins, the concept of the multi-attribute method (MAM) has emerged from biopharmaceutical companies to boost the quality-by-design process development. MAM strategies rely on state-of-the-art analytical workflows based on liquid chromatography coupled to mass spectrometry (LC–MS) to identify and quantify a selected series of critical quality attributes (CQA) in a single assay. Here, we aimed at evaluating the repeatability and robustness of a benchtop LC–MS platform along with bioinformatics data treatment pipelines for peptide mapping-based MAM studies using standardized LC–MS methods, with the objective to benchmark MAM methods across laboratories, taking nivolumab as a case study. Our results evidence strong interlaboratory consistency across LC–MS platforms for all CQAs (i.e., deamidation, oxidation, lysine clipping and glycosylation). In addition, our work uniquely highlights the crucial role of bioinformatics postprocessing in MAM studies, especially for low-abundant species quantification. Altogether, we believe that MAM has fostered the development of routine, robust, easy-to-use LC–MS platforms for high-throughput determination of major CQAs in a regulated environment. Full article
(This article belongs to the Special Issue Mass Spectrometry in Pharmaceutical Analysis)
Show Figures

Figure 1

16 pages, 12007 KiB  
Article
Aromatic Character and Relative Stability of Pyrazoloporphyrin Tautomers and Related Protonated Species: Insights into How Pyrazole Changes the Properties of Carbaporphyrinoid Systems
by Deyaa I. AbuSalim and Timothy D. Lash
Molecules 2023, 28(6), 2854; https://doi.org/10.3390/molecules28062854 - 22 Mar 2023
Cited by 1 | Viewed by 1428
Abstract
Pyrazoloporphyrins (PzPs), which are porphyrin analogues incorporating a pyrazole subunit, are examples of carbaporphyrin-type structures with a carbon atom within the macrocyclic cavity. DFT calculations were used to assess a series of 17 PzP tautomers, nine monoprotonated species and four related diprotonated PzP [...] Read more.
Pyrazoloporphyrins (PzPs), which are porphyrin analogues incorporating a pyrazole subunit, are examples of carbaporphyrin-type structures with a carbon atom within the macrocyclic cavity. DFT calculations were used to assess a series of 17 PzP tautomers, nine monoprotonated species and four related diprotonated PzP dications. The geometries of the structures were optimized using M06-2X/6-311++G(d,p), and the relative stabilities computed with the cc-PVTZ functional. Nucleus independent chemical shifts, both NICS(0) and NICS(1)zz, were calculated, and the anisotropy of the induced current density (AICD) plots were generated for all of the species under investigation. The results for free base PzPs show that fully aromatic PzP tautomers are not significantly more stable than weakly aromatic cross-conjugated species. In addition, strongly aromatic structures with internal CH2′s are much less stable, a feature that is also seen for protonated PzPs. The degree of planarity for the individual macrocycles does not significantly correlate with the stability of these structures. The results allow significant aromatic conjugation pathways to be identified in many cases, and provide insights into the aromatic properties of this poorly studied system. These investigations also complement experimental results for PzPs and emphasize the need for further studies in this area. Full article
(This article belongs to the Special Issue Computational and Theoretical Studies on Isomeric Organic Compounds)
Show Figures

Figure 1

17 pages, 12332 KiB  
Article
Effect of Electrode Spacing on the Performance of a Membrane-Less Microbial Fuel Cell with Magnetite as an Additive
by Nhlanganiso Ivan Madondo, Sudesh Rathilal, Babatunde Femi Bakare and Emmanuel Kweinor Tetteh
Molecules 2023, 28(6), 2853; https://doi.org/10.3390/molecules28062853 - 22 Mar 2023
Viewed by 1895
Abstract
A microbial fuel cell (MFC) is a bioelectrochemical system that can be employed for the generation of electrical energy under microbial activity during wastewater treatment practices. The optimization of electrode spacing is perhaps key to enhancing the performance of an MFC. In this [...] Read more.
A microbial fuel cell (MFC) is a bioelectrochemical system that can be employed for the generation of electrical energy under microbial activity during wastewater treatment practices. The optimization of electrode spacing is perhaps key to enhancing the performance of an MFC. In this study, electrode spacing was evaluated to determine its effect on the performance of MFCs. The experimental work was conducted utilizing batch digesters with electrode spacings of 2.0 cm, 4.0 cm, 6.0 cm, and 8.0 cm. The results demonstrate that the performance of the MFC improved when the electrode spacing increased from 2.0 to 6.0 cm. However, the efficiency decreased after 6.0 cm. The digester with an electrode spacing of 6.0 cm enhanced the efficiency of the MFC, which led to smaller internal resistance and greater biogas production of 662.4 mL/g VSfed. The electrochemical efficiency analysis demonstrated higher coulombic efficiency (68.7%) and electrical conductivity (177.9 µS/cm) for the 6.0 cm, which was evident from the enrichment of electrochemically active microorganisms. With regards to toxic contaminant removal, the same digester also performed well, revealing removals of over 83% for chemical oxygen demand (COD), total solids (TS), total suspended solids (TSS), and volatile solids (VS). Therefore, these results indicate that electrode spacing is a factor affecting the performance of an MFC, with an electrode spacing of 6.0 cm revealing the greatest potential to maximize biogas generation and the degradability of wastewater biochemical matter. Full article
Show Figures

Figure 1

13 pages, 5409 KiB  
Article
Density Functional Theory Study of CO2 Hydrogenation on Transition-Metal-Doped Cu(211) Surfaces
by Yushan Wang, Mengting Yu, Xinyi Zhang, Yujie Gao, Jia Liu, Ximing Zhang, Chunxiao Gong, Xiaoyong Cao, Zhaoyang Ju and Yongwu Peng
Molecules 2023, 28(6), 2852; https://doi.org/10.3390/molecules28062852 - 22 Mar 2023
Cited by 1 | Viewed by 1959
Abstract
The massive emission of CO2 has caused a series of environmental problems, including global warming, which exacerbates natural disasters and human health. Cu-based catalysts have shown great activity in the reduction of CO2, but the mechanism of CO2 activation [...] Read more.
The massive emission of CO2 has caused a series of environmental problems, including global warming, which exacerbates natural disasters and human health. Cu-based catalysts have shown great activity in the reduction of CO2, but the mechanism of CO2 activation remains ambiguous. In this work, we performed density functional theory (DFT) calculations to investigate the hydrogenation of CO2 on Cu(211)-Rh, Cu(211)-Ni, Cu(211)-Co, and Cu(211)-Ru surfaces. The doping of Rh, Ni, Co, and Ru was found to enhance CO2 hydrogenation to produce COOH. For CO2 hydrogenation to produce HCOO, Ru plays a positive role in promoting CO dissociation, while Rh, Ni, and Co increase the barriers. These results indicate that Ru is the most effective additive for CO2 reduction in Cu-based catalysts. In addition, the doping of Rh, Ni, Co, and Ru alters the electronic properties of Cu, and the activity of Cu-based catalysts was subsequently affected according to differential charge analysis. The analysis of Bader charge shows good predictions for CO2 reduction over Cu-based catalysts. This study provides some fundamental aids for the rational design of efficient and stable CO2-reducing agents to mitigate CO2 emission. Full article
(This article belongs to the Special Issue Advances in Density Functional Theory (DFT) Calculation)
Show Figures

Graphical abstract

13 pages, 2452 KiB  
Article
Alginate–Gelatin Self-Healing Hydrogel Produced via Static–Dynamic Crosslinking
by Francesca Cadamuro, Valeria Ardenti, Francesco Nicotra and Laura Russo
Molecules 2023, 28(6), 2851; https://doi.org/10.3390/molecules28062851 - 22 Mar 2023
Cited by 3 | Viewed by 2966
Abstract
Alginate–gelatin hydrogels mimicking extracellular matrix (ECM) of soft tissues have been generated by static–dynamic double crosslinking, allowing fine control over the physical and chemical properties. Dynamic crosslinking provides self-healing and injectability attributes to the hydrogel and promotes cell migration and proliferation, while the [...] Read more.
Alginate–gelatin hydrogels mimicking extracellular matrix (ECM) of soft tissues have been generated by static–dynamic double crosslinking, allowing fine control over the physical and chemical properties. Dynamic crosslinking provides self-healing and injectability attributes to the hydrogel and promotes cell migration and proliferation, while the static network improves stability. The static crosslinking was performed by enzymatic coupling of the tyrosine residues of gelatin with tyramine residues inserted in the alginate backbone, catalyzed by horseradish peroxidase (HRP). The dynamic crosslinking was obtained by functionalizing alginate with 3-aminophenylboronic acid which generates a reversible bond with the vicinal hydroxyl groups of the alginate chains. Varying the ratio of alginate and gelatin, hydrogels with different properties were obtained, and the most suitable for 3D soft tissue model development with a 2.5:1 alginate:gelatin molar ratio was selected. The selected hydrogel was characterized with a swelling test, rheology test, self-healing test and by cytotoxicity, and the formulation resulted in transparent, reproducible, varying biomaterial batch, with a fast gelation time and cell biocompatibility. It is able to modulate the loss of the inner structure stability for a longer time with respect to the formulation made with only covalent enzymatic crosslinking, and shows self-healing properties. Full article
(This article belongs to the Special Issue Glycomimetics)
Show Figures

Graphical abstract

17 pages, 3327 KiB  
Article
The Extraction and High Antiproliferative Effect of Anthocyanin from Gardenblue Blueberry
by Fengyi Zhao, Jialuan Wang, Weifan Wang, Lianfei Lyu, Wenlong Wu and Weilin Li
Molecules 2023, 28(6), 2850; https://doi.org/10.3390/molecules28062850 - 22 Mar 2023
Cited by 9 | Viewed by 2965
Abstract
Blueberries are rich in flavonoids, anthocyanins, phenolic acids, and other bioactive substances. Anthocyanins are important functional components in blueberries. We collected 65 varieties of blueberries to investigate their nutritional and functional values. Among them, Gardenblue had the highest anthocyanin content, with 2.59 mg/g [...] Read more.
Blueberries are rich in flavonoids, anthocyanins, phenolic acids, and other bioactive substances. Anthocyanins are important functional components in blueberries. We collected 65 varieties of blueberries to investigate their nutritional and functional values. Among them, Gardenblue had the highest anthocyanin content, with 2.59 mg/g in fresh fruit. After ultrasound-assisted solvent extraction and macroporous resin absorption, the content was increased to 459.81 mg/g in the dried powder. Biological experiments showed that Gardenblue anthocyanins (L1) had antiproliferative effect on cervical cancer cells (Hela, 51.98 μg/mL), liver cancer cells (HepG2, 23.57 μg/mL), breast cancer cells (MCF-7, 113.39 μg/mL), and lung cancer cells (A549, 76.10 μg/mL), and no apparent toxic effects were indicated by methyl thiazolyl tetrazolium (MTT) assay, especially against HepG2 cells both in vitro and in vivo. After combining it with DDP (cisplatin) and DOX (doxorubicin), the antiproliferative effects were enhanced, especially when combined with DOX against HepG2 cells; the IC50 value was 0.02 μg/mL. This was further evidence that L1 could inhibit cell proliferation by inducing apoptosis. The detailed mechanism might be L1 interacting with DNA in an intercalation mode that changes or destroys DNA, causing apoptosis and inhibiting cell proliferation. The findings of this study suggest that L1 extract can be used as a functional agent against hepatoma carcinoma cells. Full article
(This article belongs to the Special Issue Extraction and Application of Nutrients from Food)
Show Figures

Figure 1

18 pages, 5591 KiB  
Article
Network Pharmacology and Molecular Modeling to Elucidate the Potential Mechanism of Neem Oil against Acne vulgaris
by Adeola Tawakalitu Kola-Mustapha, Muhabat Adeola Raji, Oluwakorede Adedeji and George Oche Ambrose
Molecules 2023, 28(6), 2849; https://doi.org/10.3390/molecules28062849 - 21 Mar 2023
Cited by 2 | Viewed by 2526
Abstract
Acne vulgaris is a common skin disorder with a complicated etiology. Papules, lesions, comedones, blackheads, and other skin lesions are common physical manifestations of Acne vulgaris, but the individual who has it also regularly has psychological repercussions. Natural oils are being utilized [...] Read more.
Acne vulgaris is a common skin disorder with a complicated etiology. Papules, lesions, comedones, blackheads, and other skin lesions are common physical manifestations of Acne vulgaris, but the individual who has it also regularly has psychological repercussions. Natural oils are being utilized more and more to treat skin conditions since they have fewer negative effects and are expected to provide benefits. Using network pharmacology, this study aims to ascertain if neem oil has any anti-acne benefits and, if so, to speculate on probable mechanisms of action for such effects. The neem leaves (Azadirachta indica) were collected, verified, authenticated, and assigned a voucher number. After steam distillation was used to extract the neem oil, the phytochemical components of the oil were examined using gas chromatography–mass spectrometry (GC-MS). The components of the oil were computationally examined for drug-likeness using Lipinski’s criteria. The Pharm Mapper service was used to anticipate the targets. Prior to pathway and protein–protein interaction investigations, molecular docking was performed to predict binding affinity. Neem oil was discovered to be a potential target for STAT1, CSK, CRABP2, and SYK genes in the treatment of Acne vulgaris. In conclusion, it was discovered that the neem oil components with PubChem IDs: ID_610088 (2-(1-adamantyl)-N-methylacetamide), ID_600826 (N-benzyl-2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetamide), and ID_16451547 (N-(3-methoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide) have strong affinities for these drug targets and may thus be used as therapeutic agents in the treatment of acne. Full article
(This article belongs to the Special Issue Natural and Designed Molecules in Drug Discovery)
Show Figures

Figure 1

Previous Issue
Next Issue
Back to TopTop