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Molecules, Volume 27, Issue 6 (March-2 2022) – 284 articles

Cover Story (view full-size image): Vitamins D are a group of fat-soluble secosteroids which play a regulatory role in the functioning of most cells. Rational design of new vitamin D analogs of increased therapeutic potency and lowered calcemic side effects requires high-resolution initial structures and a deep understanding of interactions with the vitamin D receptor. In this paper, using quantum crystallography methods, we present the first determination of the experimental quantitative charge density of an advanced intermediate of vitamin D analogues as well as a reconstruction of the theoretical electron density of final vitamin D analogues. Application of these methods allows for topological and electrostatic interaction energy analysis which is  important for understanding biological effects. View this paper
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12 pages, 4529 KiB  
Article
Removal of Acidic Organic Ionic Dyes from Water by Electrospinning a Polyacrylonitrile Composite MIL101(Fe)-NH2 Nanofiber Membrane
by Jiao Jia, Hao Wu, Le Xu, Fengchun Dong, Yongtang Jia and Xi Liu
Molecules 2022, 27(6), 2035; https://doi.org/10.3390/molecules27062035 - 21 Mar 2022
Cited by 8 | Viewed by 2770
Abstract
A nanofiber metal–organic framework filter, a polyacrylonitrile (PAN) nanofiber membrane composite with an iron/2-amino-terephthalic acid-based metal–organic framework (MIL101(Fe)-NH2), was prepared by one-step electrospinning. MIL101(Fe)-NH2 was combined into the polymer nanofibers in situ. PAN-MIL101(Fe)-NH2 composite nanofiber membranes (NFMs) were prepared [...] Read more.
A nanofiber metal–organic framework filter, a polyacrylonitrile (PAN) nanofiber membrane composite with an iron/2-amino-terephthalic acid-based metal–organic framework (MIL101(Fe)-NH2), was prepared by one-step electrospinning. MIL101(Fe)-NH2 was combined into the polymer nanofibers in situ. PAN-MIL101(Fe)-NH2 composite nanofiber membranes (NFMs) were prepared from a homogeneous spinning stock containing MIL101(Fe)-NH2 prebody fluid and PAN. Crystallization of MIL101(Fe)-NH2 and solidification of the polymer occurred simultaneously during electrospinning. The PAN-MIL101(Fe)-NH2 composite NFM showed that MIL101(Fe)-NH2 was uniformly distributed throughout the nanofiber and was used to adsorb and separate acidic organic ionic dyes from the aqueous solution. The results of Fourier transform infrared spectroscopy, energy-dispersive X-ray spectroscopy, and X-ray diffraction analysis showed that MIL101(Fe)-NH2 crystals were effectively bonded in the PAN nanofiber matrix, and the crystallinity of MIL101(Fe)-NH2 crystals remained good, while the distribution was uniform. Owing to the synergistic effect of PAN and the MIL101(Fe)-NH2 crystal, the PAN-MIL101(Fe)-NH2 composite NFM showed a fast adsorption rate for acidic ionic dyes. This study provides a reference for the rapid separation and purification of organic ionic dyes from wastewater. Full article
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14 pages, 1611 KiB  
Article
Automated Synthesis of 68Ga-Labeled DOTA-MGS8 and Preclinical Characterization of Cholecystokinin-2 Receptor Targeting
by Anton Amadeus Hörmann, Elisabeth Plhak, Maximilian Klingler, Christine Rangger, Joachim Pfister, Gert Schwach, Herbert Kvaternik and Elisabeth von Guggenberg
Molecules 2022, 27(6), 2034; https://doi.org/10.3390/molecules27062034 - 21 Mar 2022
Cited by 4 | Viewed by 2553
Abstract
The new minigastrin analog DOTA-MGS8 targeting the cholecystokinin-2 receptor (CCK2R) used in this study displays the combination of two site-specific modifications within the C-terminal receptor binding sequence together with an additional N-terminal amino acid substitution preventing fast metabolic degradation. Within this study, the [...] Read more.
The new minigastrin analog DOTA-MGS8 targeting the cholecystokinin-2 receptor (CCK2R) used in this study displays the combination of two site-specific modifications within the C-terminal receptor binding sequence together with an additional N-terminal amino acid substitution preventing fast metabolic degradation. Within this study, the preparation of 68Ga-labeled DOTA-MGS8 was validated using an automated synthesis module, describing the specifications and analytical methods for quality control for possible clinical use. In addition, preclinical studies were carried out to characterize the targeting potential. [68Ga]Ga-DOTA-MGS8 showed a high receptor-specific cell internalization into AR42J rat pancreatic cells (~40%) with physiological expression of rat CCK2R as well as A431-CCK2R cells transfected to stably express human CCK2R (~47%). A favorable biodistribution profile was observed in BALB/c nude mice xenografted with A431-CCK2R cells and mock-transfected A431 cells as control. The high tumor uptake of ~27% IA/g together with low background activity and limited uptake in non-target tissue confirms the potential for high-sensitivity positron emission tomography of stabilized MG analogs in patients with MTC and other CCK2R-related malignancies. Full article
(This article belongs to the Special Issue Radiopharmaceuticals for PET Imaging 2021)
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14 pages, 5388 KiB  
Article
Electrochemical Analysis of Sulfisoxazole Using Glassy Carbon Electrode (GCE) and MWCNTs/Rare Earth Oxide (CeO2 and Yb2O3) Modified-GCE Sensors
by Marwa El-Azazy, Insharah Ahsan and Nasr Bensalah
Molecules 2022, 27(6), 2033; https://doi.org/10.3390/molecules27062033 - 21 Mar 2022
Cited by 4 | Viewed by 2161
Abstract
In this work, new electrochemical sensors based on the modification of glassy carbon electrode (GCE) with multiwalled carbon nanotubes (MWCNTs)—rare metal oxides (REMO) nanocomposites were fabricated by drop-to-drop method of MWCNTs-REMO dispersion in ethanol. REMO nanoparticles were synthesized by precipitation followed by hydrothermal [...] Read more.
In this work, new electrochemical sensors based on the modification of glassy carbon electrode (GCE) with multiwalled carbon nanotubes (MWCNTs)—rare metal oxides (REMO) nanocomposites were fabricated by drop-to-drop method of MWCNTs-REMO dispersion in ethanol. REMO nanoparticles were synthesized by precipitation followed by hydrothermal treatment at 180 °C in absence and presence of TritonTM X-100 surfactant. Cyclic voltammetry (CV) analysis using MWCNTs-CeO2@GCE and MWCNTs-Yb2O3@GCE sensors were used for the analysis of sulfisoxazole (SFX) drug in water samples. The results of CV analysis showed that MWCNTs-REMO@GCE sensors have up to 40-fold higher sensitivity with CeO2 compared to the bare GCE sensor. The estimated values of the limit of detection (LoD) of this electrochemical sensing using MWCNTs-CeO2@GCE and MWCNTs-Yb2O3@GCE electrodes reached 0.4 and 0.7 μM SFX in phosphate buffer pH = 7, respectively. These findings indicate that MWCNTs-REMO@GCE electrodes are potential sensors for analysis of sulfonamide drugs in water and biological samples. Full article
(This article belongs to the Special Issue Electrochemical Sensors and Cells for Environmental Applications)
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26 pages, 4852 KiB  
Review
Chemistry, Biosynthesis and Pharmacology of Sarsasapogenin: A Potential Natural Steroid Molecule for New Drug Design, Development and Therapy
by Nur Hanisah Mustafa, Mahendran Sekar, Shivkanya Fuloria, M. Yasmin Begum, Siew Hua Gan, Nur Najihah Izzati Mat Rani, Subban Ravi, Kumarappan Chidambaram, Vetriselvan Subramaniyan, Kathiresan V. Sathasivam, Srikanth Jeyabalan, Subasini Uthirapathy, Sivasankaran Ponnusankar, Pei Teng Lum, Vijay Bhalla and Neeraj Kumar Fuloria
Molecules 2022, 27(6), 2032; https://doi.org/10.3390/molecules27062032 - 21 Mar 2022
Cited by 9 | Viewed by 3713
Abstract
Sarsasapogenin is a natural steroidal sapogenin molecule obtained mainly from Anemarrhena asphodeloides Bunge. Among the various phytosteroids present, sarsasapogenin has emerged as a promising molecule due to the fact of its diverse pharmacological activities. In this review, the chemistry, biosynthesis and pharmacological potentials [...] Read more.
Sarsasapogenin is a natural steroidal sapogenin molecule obtained mainly from Anemarrhena asphodeloides Bunge. Among the various phytosteroids present, sarsasapogenin has emerged as a promising molecule due to the fact of its diverse pharmacological activities. In this review, the chemistry, biosynthesis and pharmacological potentials of sarsasapogenin are summarised. Between 1996 and the present, the relevant literature regarding sarsasapogenin was obtained from scientific databases including PubMed, ScienceDirect, Scopus, and Google Scholar. Overall, sarsasapogenin is a potent molecule with anti-inflammatory, anticancer, antidiabetic, anti-osteoclastogenic and neuroprotective activities. It is also a potential molecule in the treatment for precocious puberty. This review also discusses the metabolism, pharmacokinetics and possible structural modifications as well as obstacles and opportunities for sarsasapogenin to become a drug molecule in the near future. More comprehensive preclinical studies, clinical trials, drug delivery, formulations of effective doses in pharmacokinetics studies, evaluation of adverse effects and potential synergistic effects with other drugs need to be thoroughly investigated to make sarsasapogenin a potential molecule for future drug development. Full article
(This article belongs to the Special Issue Drug Development Inspired by Natural Products)
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12 pages, 2098 KiB  
Article
HPLC-FLD-Based Method for the Detection of Sulfonamides in Organic Fertilizers Collected from Poland
by Zbigniew Osiński, Ewelina Patyra and Krzysztof Kwiatek
Molecules 2022, 27(6), 2031; https://doi.org/10.3390/molecules27062031 - 21 Mar 2022
Cited by 12 | Viewed by 2439
Abstract
Antibacterial substances such as sulfonamides are widely used in veterinary medicine to treat many bacterial diseases. After their administration to animals, up to 90% of the initial dose of the antibiotic is excreted in the feces and/or urine, which can be applied to [...] Read more.
Antibacterial substances such as sulfonamides are widely used in veterinary medicine to treat many bacterial diseases. After their administration to animals, up to 90% of the initial dose of the antibiotic is excreted in the feces and/or urine, which can be applied to farmland as natural or organic fertilizers. In this work, an analytical method was developed with the use of HPLC-FLD for the detection and quantification of five sulfonamides (sulfaguanidine, sulfadiazine, sulfamerazine, sulamethazine and sulfamethoxazol) in poultry and pig feces, slurry and digestates. The method was validated according to EU requirements (Commission Decision 2002/657/EC and VICH GL49). Linearity, decision limit, detection capability, detection and quantification limits, recovery, precision, and selectivity were determined, and adequate results were obtained. Using the HPLC-FLD method for all analyzed matrices, recoveries were satisfactory (77.00–121.16%), with repeatability and reproducibility in the range of 4.36–17.34% to 7.94–18.55%, respectively. Decision limit (CCα) and detection capability (CCβ) were 33.87–67.63 and 53.36–92.00 µg/kg, respectively, and limit of detection (LOD) and limit of quantification (LOQ) were 13.53–23.30 and 26.02–40.38 µg/kg, respectively, depending on the analyte. The forty-four samples of natural and organic fertilizers were analyzed, and four samples showed sulfamethoxazole in the amount from range 158 to 11,070 µg/kg. The application of antibiotics including sulfonamides for farming animals is widespread and may lead to the development of antibiotic resistance and other environmental effects. Full article
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47 pages, 18460 KiB  
Review
Preparation and Synthetic Applications of Five-to-Seven-Membered Cyclic α-Diazo Monocarbonyl Compounds
by Daniil Zhukovsky, Dmitry Dar’in, Olga Bakulina and Mikhail Krasavin
Molecules 2022, 27(6), 2030; https://doi.org/10.3390/molecules27062030 - 21 Mar 2022
Cited by 2 | Viewed by 2564
Abstract
The reactivity of cyclic α-diazo monocarbonyl compounds differs from that of their acyclic counterparts. In this review, we summarize the current literature available on the synthesis and synthetic applications of three major classes of cyclic α-diazo monocarbonyl compounds: α-diazo ketones, α-diazo lactones and [...] Read more.
The reactivity of cyclic α-diazo monocarbonyl compounds differs from that of their acyclic counterparts. In this review, we summarize the current literature available on the synthesis and synthetic applications of three major classes of cyclic α-diazo monocarbonyl compounds: α-diazo ketones, α-diazo lactones and α-diazo lactams. Full article
(This article belongs to the Special Issue Chemistry of Nitrogen Heterocyclic Compounds)
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16 pages, 1821 KiB  
Article
The Transcriptomic Mechanism of a Novel Autolysis Induced by a Recombinant Antibacterial Peptide from Chicken Expressed in Pichia pastoris
by Dongsheng Wang, Xinjun Yu, Ping Sheng and Guohua Zhang
Molecules 2022, 27(6), 2029; https://doi.org/10.3390/molecules27062029 - 21 Mar 2022
Cited by 1 | Viewed by 1932
Abstract
Autolysis is a common physiological process in eukaryotic cells that is often prevented or applied, especially in yeast expression systems. In this study, an antimicrobial peptide from chicken (AMP) was recombinantly expressed in the Pichia pastoris expression system, which induced a series of [...] Read more.
Autolysis is a common physiological process in eukaryotic cells that is often prevented or applied, especially in yeast expression systems. In this study, an antimicrobial peptide from chicken (AMP) was recombinantly expressed in the Pichia pastoris expression system, which induced a series of cellular autolysis phenotypes after methanol treatment, such as the aggregated, lysed, irregular, and enlarged cell morphology, while the cells expressing a recombinant aflatoxin-detoxifizyme (ADTZ) were not autolyzed. A comparative transcriptomic analysis showed that the transcriptomic profiles of cells derived from the autolysis and non-autolysis groups were well discriminated, suggesting that the mechanisms of autolysis were at the transcriptional level. A further differential expression gene (DEG) analysis showed that the DEGs from the two groups were involved mainly in autophagy, the MAPK signaling pathway, transcriptional factors, the central carbon metabolism, anti-stress functions, and so on. In the autolysis group, the cell activity was significantly reduced with the MAPK signaling pathway, the central carbon metabolism was down-regulated, and components of the cytoplasm-to-vacuole targeting (CVT) and mitophagy pathways were up-regulated, suggesting that the autophagy involved in the trafficking of intracellular molecules in the vacuole and mitochondrion contributed to autolysis, which was regulated by transcriptional factors and signal pathways at the transcriptional level. This study provides a theoretical basis for genetic modifications to prevent or utilize cell autolysis in the recombinant protein expression system. Full article
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14 pages, 1432 KiB  
Article
Effect of High Hydrostatic Pressure in the Storage of Spanish-Style Table Olive Fermented with Olive Leaf Extract and Saccharomyces cerevisiae
by Daniel Martín-Vertedor, Thais Schaide, Emanuele Boselli, Manuel Martínez, Jesús García-Parra and Francisco Pérez-Nevado
Molecules 2022, 27(6), 2028; https://doi.org/10.3390/molecules27062028 - 21 Mar 2022
Cited by 5 | Viewed by 1707
Abstract
Olives treated according to the Spanish-style are firstly treated with caustic soda and then fermented in brine to reduce phenols. Next, olives are packed and subjected to pasteurization. The effect of different high hydrostatic pressure treatments (400 MPa, 4 and 6 min) was [...] Read more.
Olives treated according to the Spanish-style are firstly treated with caustic soda and then fermented in brine to reduce phenols. Next, olives are packed and subjected to pasteurization. The effect of different high hydrostatic pressure treatments (400 MPa, 4 and 6 min) was evaluated in Spanish-style table olives fermented with olive leaf extract (OLE) and S. cerevisiae compared with thermal pasteurization (P) at 80 °C for 15 min. HHP and P led to a significant reduction in yeast and aerobic mesophiles after the conservation treatment and during storage (300 days). The physical–chemical properties changed slightly during storage, except for olive hardness; olives treated with HHP presented a higher hardness than pasteurized ones. The CIELAB parameter L* decreased until day 300 in most of the treatments, as well as phenols. The HHP treatment led to significantly higher contents of phenolics (even during storage) than olives submitted to P. Some sensory attributes (colour, aspect, hardness, and overall evaluation) decreased during storage. P treatment caused a decrease in appearance, aroma, hardness, and overall evaluation compared to olives treated with HHP. Thus, the application of HHP in table olives to increase the shelf-life can be considered a valid alternative to P. Full article
(This article belongs to the Special Issue Flavoromics for the Quality and Authenticity of Foods and Beverages)
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14 pages, 1912 KiB  
Article
Reduction in Allergenicity and Induction of Oral Tolerance of Glycated Tropomyosin from Crab
by Xin-Yu Han, Tian-Liang Bai, Huang Yang, Yi-Chen Lin, Nai-Ru Ji, Yan-Bo Wang, Ling-Lin Fu, Min-Jie Cao, Jing-Wen Liu and Guang-Ming Liu
Molecules 2022, 27(6), 2027; https://doi.org/10.3390/molecules27062027 - 21 Mar 2022
Cited by 5 | Viewed by 1998
Abstract
Tropomyosin (TM) is an important crustacean (Scylla paramamosain) allergen. This study aimed to assess Maillard-reacted TM (TM-G) induction of allergenic responses with cell and mouse models. We analyzed the difference of sensitization and the ability to induce immune tolerance between TM [...] Read more.
Tropomyosin (TM) is an important crustacean (Scylla paramamosain) allergen. This study aimed to assess Maillard-reacted TM (TM-G) induction of allergenic responses with cell and mouse models. We analyzed the difference of sensitization and the ability to induce immune tolerance between TM and TM-G by in vitro and in vivo models, then we compared the relationship between glycation sites of TM-G and epitopes of TM. In the in vitro assay, we discovered that the sensitization of TM-G was lower than TM, and the ability to stimulate mast cell degranulation decreased from 55.07 ± 4.23% to 27.86 ± 3.21%. In the serum of sensitized Balb/c mice, the level of specific IgE produced by TM-G sensitized mice was significantly lower than TM, and the levels of interleukins 4 and interleukins 13 produced by Th2 cells in spleen lymphocytes decreased by 82.35 ± 5.88% and 83.64 ± 9.09%, respectively. In the oral tolerance model, the ratio of Th2/Th1 decreased from 4.05 ± 0.38 to 1.69 ± 0.19. Maillard reaction masked the B cell epitopes of TM and retained some T cell epitopes. Potentially, Maillard reaction products (MRPs) can be used as tolerance inducers for allergen-specific immunotherapy. Full article
(This article belongs to the Topic Applied Sciences in Functional Foods)
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21 pages, 1076 KiB  
Article
Continuum Electronic States: The Tiresia Code
by Piero Decleva, Mauro Stener and Daniele Toffoli
Molecules 2022, 27(6), 2026; https://doi.org/10.3390/molecules27062026 - 21 Mar 2022
Cited by 9 | Viewed by 1824
Abstract
A multicenter (LCAO) B-spline basis is described in detail, and its capabilities concerning affording convergent solutions for electronic continuum states and wavepacket propagation are presented. It forms the core of the Tiresia code, which implements static-DFT and TDDFT hamiltonians, as well as single [...] Read more.
A multicenter (LCAO) B-spline basis is described in detail, and its capabilities concerning affording convergent solutions for electronic continuum states and wavepacket propagation are presented. It forms the core of the Tiresia code, which implements static-DFT and TDDFT hamiltonians, as well as single channel Dyson-DFT and Dyson-TDDFT descriptions to include correlation in the bound states. Together they afford accurate and computationally efficient descriptions of photoionization properties of complex systems, both in the single photon and strong field environments. A number of examples are provided. Full article
(This article belongs to the Special Issue Molecular Quantum Dynamics Beyond Bound States)
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16 pages, 2682 KiB  
Article
Ultrastable Conjugated Microporous Polymers Containing Benzobisthiadiazole and Pyrene Building Blocks for Energy Storage Applications
by Mohamed Gamal Mohamed, Tharwat Hassan Mansoure, Maha Mohamed Samy, Yasuno Takashi, Ahmed A. K. Mohammed, Tansir Ahamad, Saad M. Alshehri, Jeonghun Kim, Babasaheb M. Matsagar, Kevin C.-W. Wu and Shiao-Wei Kuo
Molecules 2022, 27(6), 2025; https://doi.org/10.3390/molecules27062025 - 21 Mar 2022
Cited by 30 | Viewed by 3666
Abstract
In recent years, conjugated microporous polymers (CMPs) have become important precursors for environmental and energy applications, compared with inorganic electrode materials, due to their ease of preparation, facile charge storage process, π-conjugated structures, relatively high thermal and chemical stability, abundance in nature, and [...] Read more.
In recent years, conjugated microporous polymers (CMPs) have become important precursors for environmental and energy applications, compared with inorganic electrode materials, due to their ease of preparation, facile charge storage process, π-conjugated structures, relatively high thermal and chemical stability, abundance in nature, and high surface areas. Therefore, in this study, we designed and prepared new benzobisthiadiazole (BBT)-linked CMPs (BBT–CMPs) using a simple Sonogashira couplings reaction by reaction of 4,8-dibromobenzo(1,2-c;4,5-c′)bis(1,2,5)thiadiazole (BBT–Br2) with ethynyl derivatives of triphenylamine (TPA-T), pyrene (Py-T), and tetraphenylethene (TPE-T), respectively, to afford TPA–BBT–CMP, Py–BBT–CMP, and TPE–BBT–CMP. The chemical structure and properties of BBT–CMPs such as surface areas, pore size, surface morphologies, and thermal stability using different measurements were discussed in detail. Among the studied BBT–CMPs, we revealed that TPE–BBT–CMP displayed high degradation temperature, up to 340 °C, with high char yield and regular, aggregated sphere based on thermogravimetric analysis (TGA) and scanning electron microscopy (SEM), respectively. Furthermore, the Py–BBT–CMP as organic electrode showed an outstanding specific capacitance of 228 F g−1 and superior capacitance stability of 93.2% (over 2000 cycles). Based on theoretical results, an important role of BBT–CMPs, due to their electronic structure, was revealed to be enhancing the charge storage. Furthermore, all three CMP polymers featured a high conjugation system, leading to improved electron conduction and small bandgaps. Full article
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6 pages, 538 KiB  
Communication
The Synthesis and Structure of a Scandium Nitrate Hydroxy-Bridged Dimeric Complex Supported by Bipyridyl Ligands
by Simon A. Cotton, Paul R. Raithby, Stephanie Schiffers, Simon J. Teat and John E. Warren
Molecules 2022, 27(6), 2024; https://doi.org/10.3390/molecules27062024 - 21 Mar 2022
Viewed by 1670
Abstract
The current discussion on whether scandium, yttrium and lanthanum should represent Group 3 in the Periodic Table or whether lutetium should replace lanthanum in the group has prompted us to further explore the structural chemistry of the Group 3 elements and compare the [...] Read more.
The current discussion on whether scandium, yttrium and lanthanum should represent Group 3 in the Periodic Table or whether lutetium should replace lanthanum in the group has prompted us to further explore the structural chemistry of the Group 3 elements and compare the coordination numbers and coordination geometries adopted. The steric and electronic properties of the coordinated ligands have a major influence on the structures adopted. We report the synthesis and crystal structure determination of an unusual dinuclear scandium complex [(bipy)(NO3)2Sc(µ-OH)2Sc(NO3)2(bipy)] obtained by the reaction of hydrated scandium nitrate with 2,2′-bipyridyl (bipy) in either ethanol or nitromethane. The crystal structure of the complex shows that the scandium centers are eight coordinate, and the structure obtained contrasts with related complexes found in the lanthanide series [Ln(bipy)2(NO3)3] and [Ln(phen)2(NO3)3] (phen = phenanthroline) and in [M(terpy)(NO3)3] (M = Sc, Er–Lu), where these complexes are all mononuclear. Full article
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19 pages, 5922 KiB  
Article
Structure-Based Molecular Networking for the Discovery of Anti-HBV Compounds from Saussurea lappa (Decne.) C.B Clarke
by Tao Wu, Xin-Jian Yan, Tian-Rong Yang, Yun-Fen Wang, Jing-Yi He, Yang Feng, Li-Hua Su, Hao Chen and Min Xu
Molecules 2022, 27(6), 2023; https://doi.org/10.3390/molecules27062023 - 21 Mar 2022
Cited by 3 | Viewed by 2255
Abstract
It is a crucial to find target compounds in natural product research. This study presents a concept of structure-guided isolation to find candidate active molecules from herbs. We establish a process of anti-viral sesquiterpene networking. An analysis of the networking suggested that new [...] Read more.
It is a crucial to find target compounds in natural product research. This study presents a concept of structure-guided isolation to find candidate active molecules from herbs. We establish a process of anti-viral sesquiterpene networking. An analysis of the networking suggested that new anti-HBV sesquiterpene may be attributable to eudesmane-, guaiane-, cadinane-, germacane- and bisabolane-type sesquiterpenes. In order to evaluate the efficiency of the structure-based molecular networking, ethanol extract of Saussurea lappa (Decne.) C.B Clarke was investigated, which led to the isolation of two guaiane-type (1 and 14), ten eudesmane-type (25 and 813), two chain (6 and 7) and one germacrane-type (15) sesquiterpenes, including seven new ones, lappaterpenes A–G (17), which are reported on herein. The absolute configurations of the new compounds were established by coupling constants, calculated ECD and ROESY correlations, as well as comparisons of optical rotation values with those of known compounds. The absolute configuration of compound 2 was further confirmed by X-ray diffraction. Compounds 115 were evaluated for their potency against hepatitis B virus. Compounds 4, 6, 7 and 9 showed effect on HBsAg with inhibition ratios of more than 40% at 30 μM concentrations. Compounds 14 and 15 inhibited HBsAg secretion with the values of IC50 0.73 ± 0.18 and 1.43 ± 0.54 μM, respectively. Structure-based molecular networking inspired the discovery of target compounds. Full article
(This article belongs to the Special Issue Discovery of Bioactive Ingredients from Natural Products II)
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15 pages, 39047 KiB  
Article
Cocrystals of Praziquantel with Phenolic Acids: Discovery, Characterization, and Evaluation
by Shiying Yang, Qiwen Liu, Weiwen Ji, Qi An, Junke Song, Cheng Xing, Dezhi Yang, Li Zhang, Yang Lu and Guanhua Du
Molecules 2022, 27(6), 2022; https://doi.org/10.3390/molecules27062022 - 21 Mar 2022
Cited by 8 | Viewed by 2329
Abstract
Solvent-assisted grinding (SAG) and solution slow evaporation (SSE) methods are generally used for the preparation of cocrystals. However, even by using the same solvent, active pharmaceutical ingredient (API), and cocrystal coformer (CCF), the cocrystals prepared using the two methods above are sometimes inconsistent. [...] Read more.
Solvent-assisted grinding (SAG) and solution slow evaporation (SSE) methods are generally used for the preparation of cocrystals. However, even by using the same solvent, active pharmaceutical ingredient (API), and cocrystal coformer (CCF), the cocrystals prepared using the two methods above are sometimes inconsistent. In the present study, in the cocrystal synthesis of praziquantel (PRA) with polyhydroxy phenolic acid, including protocatechuic acid (PA), gallic acid (GA), and ferulic acid (FA), five different cocrystals were prepared using SAG and SSE. Three of the cocrystals prepared using the SAG method have the structural characteristics of carboxylic acid dimer, and two cocrystals prepared using the SSE method formed cocrystal solvates with the structural characteristics of carboxylic acid monomer. For phenolic acids containing only one phenolic hydroxyl group (ferulic acid), when preparing cocrystals with PRA by using SAG and SSE, the same product was obtained. In addition, the weak molecular interactions that were observed in the cocrystal are explained at the molecular level by using theoretical calculation methods. Finally, the in vitro solubility of cocrystals without crystal solvents and in vivo bioavailability of PRA-FA were evaluated to further understand the influence on the physicochemical properties of API for the introduction of CCF. Full article
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33 pages, 4718 KiB  
Article
Effects of Intra-BLA Administration of PPAR Antagonists on Formalin-Evoked Nociceptive Behaviour, Fear-Conditioned Analgesia, and Conditioned Fear in the Presence or Absence of Nociceptive Tone in Rats
by Jessica C. Gaspar, Bright N. Okine, David Dinneen, Michelle Roche and David P. Finn
Molecules 2022, 27(6), 2021; https://doi.org/10.3390/molecules27062021 - 21 Mar 2022
Cited by 2 | Viewed by 1860
Abstract
There is evidence for the involvement of peroxisome proliferator-activated receptors (PPARs) in pain, cognition, and anxiety. However, their role in pain–fear interactions is unknown. The amygdala plays a key role in pain, conditioned fear, and fear-conditioned analgesia (FCA). We investigated the effects of [...] Read more.
There is evidence for the involvement of peroxisome proliferator-activated receptors (PPARs) in pain, cognition, and anxiety. However, their role in pain–fear interactions is unknown. The amygdala plays a key role in pain, conditioned fear, and fear-conditioned analgesia (FCA). We investigated the effects of intra-basolateral amygdala (BLA) administration of PPARα, PPARβ/δ, and PPARγ antagonists on nociceptive behaviour, FCA, and conditioned fear in the presence or absence of nociceptive tone. Male Sprague-Dawley (SD) rats received footshock (FC) or no footshock (NFC) in a conditioning arena. Twenty-three and a half hours later, rats received an intraplantar injection of formalin or saline and, 15 min later, intra-BLA microinjections of vehicle, PPARα (GW6471) PPARβ/δ (GSK0660), or PPARγ (GW9662) antagonists before arena re-exposure. Pain and fear-related behaviour were assessed, and neurotransmitters/endocannabinoids measured post-mortem. Intra-BLA administration of PPARα or PPARγ antagonists potentiated freezing in the presence of nociceptive tone. Blockade of all PPAR subtypes in the BLA increased freezing and BLA dopamine levels in NFC rats in the absence of nociceptive tone. Administration of intra-BLA PPARα and PPARγ antagonists increased levels of dopamine in the BLA compared with the vehicle-treated counterparts. In conclusion, PPARα and PPARγ in the BLA play a role in the expression or extinction of conditioned fear in the presence or absence of nociceptive tone. Full article
(This article belongs to the Special Issue High Times for Cannabinoid Research)
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30 pages, 27434 KiB  
Article
Design, Synthesis and Biological Activity Testing of Library of Sphk1 Inhibitors
by Shuangshuang Geng, Haijiao Chen, Yan Li, Ying Li, Jingxiang Pang, Feipeng Zhang, Zhiqiang Qu, Mengjun Li, Na Liu, Qingqiang Yao, Yanling Mu and Bo Liu
Molecules 2022, 27(6), 2020; https://doi.org/10.3390/molecules27062020 - 21 Mar 2022
Cited by 1 | Viewed by 1986
Abstract
Our team discovered a moderate SphK1 inhibitor, SAMS10 (IC50 = 9.8 μM), which was screened by computer-assisted screening. In this study, we developed a series of novel diaryl derivatives with improved antiproliferative activities by modifying the structure of the lead compound SAMS10 [...] Read more.
Our team discovered a moderate SphK1 inhibitor, SAMS10 (IC50 = 9.8 μM), which was screened by computer-assisted screening. In this study, we developed a series of novel diaryl derivatives with improved antiproliferative activities by modifying the structure of the lead compound SAMS10. A total of 50 new compounds were synthesized. Among these compounds, the most potent compound, named CHJ04022Rb, has significant anticancer activity in melanoma A375 cell line (IC50 = 2.95 μM). Further underlying mechanism studies indicated that CHJ04022R exhibited inhibition effect against PI3K/NF-κB signaling pathways, inhibited the migration of A375 cells, promoted apoptosis and exerted antiproliferative effect by inducing G2/M phase arrest in A375 cells. Furthermore, acute toxicity experiment indicated CHJ04022R exhibited good safety in vivo. Additionally, it showed a dose-dependent inhibitory effect on the growth of xenograft tumor in nude mice. Therefore, CHJ04022R may be a potential candidate for the treatment of melanoma. Full article
(This article belongs to the Special Issue Novel Anti-cancer Lead Compounds)
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16 pages, 11663 KiB  
Article
Hispidulin Ameliorates Endotoxin-Induced Acute Kidney Injury in Mice
by Kiryeong Kim and Jaechan Leem
Molecules 2022, 27(6), 2019; https://doi.org/10.3390/molecules27062019 - 21 Mar 2022
Cited by 12 | Viewed by 2680
Abstract
Lipopolysaccharide (LPS) is an endotoxin that plays a crucial role in septic acute kidney injury (AKI). Hispidulin is a natural flavonoid that possesses various biological activities. Recent studies have shown that hispidulin administration alleviates various inflammatory diseases in animal models. This study aimed [...] Read more.
Lipopolysaccharide (LPS) is an endotoxin that plays a crucial role in septic acute kidney injury (AKI). Hispidulin is a natural flavonoid that possesses various biological activities. Recent studies have shown that hispidulin administration alleviates various inflammatory diseases in animal models. This study aimed to investigate the renoprotective effect of hispidulin on LPS-induced AKI. Male C57BL/6 mice were administered LPS (10 mg/kg) with or without hispidulin (50 mg/kg). Hispidulin administration attenuated renal dysfunction, histological alterations, and the upregulation of neutrophil gelatinase-associated lipocalin. This flavonoid also reduced cytokine production and Toll-like receptor 4 expression, inhibited nuclear factor-κB and mitogen-activated protein kinase cascades, and alleviated immune cell infiltration. The oxidation of lipids and DNA was also inhibited by hispidulin administration. This antioxidant effect of hispidulin was associated with the downregulation of NADPH oxidase 4, the activation of catalase and superoxide dismutase activities, and the restoration of glutathione levels. Moreover, hispidulin administration attenuated tubular cell apoptosis by inhibiting caspase-3 pathway. These data suggest that hispidulin ameliorates endotoxin-induced kidney injury by suppressing inflammation, oxidative stress, and tubular cell death. Full article
(This article belongs to the Special Issue Bioactive Compounds from Plants with Pharmaceutical Interest)
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21 pages, 4519 KiB  
Review
Graphene-Oxide-Based Fluoro- and Chromo-Genic Materials and Their Applications
by Xiaoxiao Zheng, Rongli Zhai, Zihao Zhang, Baoqing Zhang, Jiangwei Liu, Aamir Razaq, Muhammad Ashfaq Ahmad, Rizwan Raza, Muhammad Saleem, Syed Rizwan, Syed Hassan Mujtaba Jafri, Hu Li and Raffaello Papadakis
Molecules 2022, 27(6), 2018; https://doi.org/10.3390/molecules27062018 - 21 Mar 2022
Cited by 5 | Viewed by 3075
Abstract
Composite materials and their applications constitute a hot field of research nowadays due to the fact that they comprise a combination of the unique properties of each component of which they consist. Very often, they exhibit better performance and properties compared to their [...] Read more.
Composite materials and their applications constitute a hot field of research nowadays due to the fact that they comprise a combination of the unique properties of each component of which they consist. Very often, they exhibit better performance and properties compared to their combined building blocks. Graphene oxide (GO), as the most widely used derivative of graphene, has attracted widespread attention because of its excellent properties. Abundant oxygen-containing functional groups on GO can provide various reactive sites for chemical modification or functionalization of GO, which in turn can be used to develop novel GO-based composites. This review outlines the most recent advances in the field of novel dyes and pigments encompassing GO as a key ingredient or as an important cofactor. The interactions of graphene with other materials/compounds are highlighted. The special structure and unique properties of GO have a great effect on the performance of fabricated hybrid dyes and pigments by enhancing the color performance of dyes, the anticorrosion properties of pigments, the viscosity and rheology of inks, etc., which further expands the applications of dyes and pigments in dyeing, optical elements, solar-thermal energy storage, sensing, coatings, and microelectronics devices. Finally, challenges in the current development as well as the future prospects of GO-based dyes and pigments are also discussed. This review provides a reference for the further exploration of novel dyes and pigments. Full article
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15 pages, 3359 KiB  
Article
Rapid Detection of Different Types of Soil Nitrogen Using Near-Infrared Hyperspectral Imaging
by Zhuoyi Chen, Shijie Ren, Ruimiao Qin and Pengcheng Nie
Molecules 2022, 27(6), 2017; https://doi.org/10.3390/molecules27062017 - 21 Mar 2022
Cited by 5 | Viewed by 2859
Abstract
Rapid and accurate determination of soil nitrogen supply capacity by detecting nitrogen content plays an important role in guiding agricultural production activities. In this study, near-infrared hyperspectral imaging (NIR-HSI) combined with two spectral preprocessing algorithms, two characteristic wavelength selection algorithms and two machine [...] Read more.
Rapid and accurate determination of soil nitrogen supply capacity by detecting nitrogen content plays an important role in guiding agricultural production activities. In this study, near-infrared hyperspectral imaging (NIR-HSI) combined with two spectral preprocessing algorithms, two characteristic wavelength selection algorithms and two machine learning algorithms were applied to determine the content of soil nitrogen. Two types of soils (laterite and loess, collected in 2020) and three types of nitrogen fertilizers, namely, ammonium bicarbonate (ammonium nitrogen, NH4-N), sodium nitrate (nitrate nitrogen, NO3-N) and urea (urea nitrogen, urea-N), were studied. The NIR characteristic peaks of three types of nitrogen were assigned and regression models were established. By comparing the model average performance indexes after 100 runs, the best model suitable for the detection of nitrogen in different types was obtained. For NH4-N, R2p = 0.92, RMSEP = 0.77% and RPD = 3.63; for NO3-N, R2p = 0.92, RMSEP = 0.74% and RPD = 4.17; for urea-N, R2p = 0.96, RMSEP = 0.57% and RPD = 5.24. It can therefore be concluded that HSI spectroscopy combined with multivariate models is suitable for the high-precision detection of various soil N in soils. This study provided a research basis for the development of precision agriculture in the future. Full article
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21 pages, 42496 KiB  
Article
Immunomodulatory Efficacy-Mediated Anti-HCV and Anti-HBV Potential of Kefir Grains; Unveiling the In Vitro Antibacterial, Antifungal, and Wound Healing Activities
by Sawsan Abd Ellatif, Elsayed S. Abdel Razik, Marwa M. Abu-Serie, Ahmed Mahfouz, Abdullah F. Shater, Fayez M. Saleh, Mohamed M. Hassan, Walaa F. Alsanie, Abdullah Altalhi, Ghadir E. Daigham and Amira Y. Mahfouz
Molecules 2022, 27(6), 2016; https://doi.org/10.3390/molecules27062016 - 21 Mar 2022
Cited by 5 | Viewed by 3269
Abstract
The utilization of fermented foods with health-promoting properties is becoming more popular around the world. Consequently, kefir, a fermented milk beverage made from kefir grains, was shown in numerous studies to be a probiotic product providing significant health benefits. Herein, we assessed the [...] Read more.
The utilization of fermented foods with health-promoting properties is becoming more popular around the world. Consequently, kefir, a fermented milk beverage made from kefir grains, was shown in numerous studies to be a probiotic product providing significant health benefits. Herein, we assessed the antibacterial and antifungal potential of kefir against a variety of pathogenic bacteria and fungi. This study also showed the effectiveness of kefir in healing wounds in human gastric epithelial cells (GES-1) by (80.78%) compared with control (55.75%) within 48 h. The quantitative polymerase chain reaction (qPCR) results of kefir-treated HCV- or HBV- infected cells found that 200 µg/mL of kefir can eliminate 92.36% of HCV and 75.71% of HBV relative to the untreated infected cells, whereas 800 µg/mL (the highest concentration) completely eradicated HCV and HBV. Moreover, the estimated IC50 values of kefir, at which HCV and HBV were eradicated by 50%, were 63.84 ± 5.81 µg/mL and 224.02 ± 14.36 µg/mL, correspondingly. Kefir can significantly suppress the elevation of TNF-α and upregulate IL-10 and INF-γ in both treated HCV- and HBV-infected cells. High-performance liquid chromatography (HPLC) and gas chromatography-mass spectrometry (GC-MS) analysis of kefir revealed the presence of numerous active metabolites which mainly contribute to the antimicrobial, antiviral, and immunomodulatory activities. This study demonstrated, for the first time, the anti-HBV efficacy of kefir while also illustrating the immunomodulatory impact in the treated HBV-infected cells. Accordingly, kefir represents a potent antiviral agent against both viral hepatitis C and B, as well as having antimicrobial and wound healing potential. Full article
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16 pages, 5858 KiB  
Article
Determination of Flavonoids in Selected Scleranthus Species and Their Anti-Collagenase and Antioxidant Potential
by Katarzyna Jakimiuk, Jakub W. Strawa, Sebastian Granica, Marcello Locatelli, Angela Tartaglia and Michał Tomczyk
Molecules 2022, 27(6), 2015; https://doi.org/10.3390/molecules27062015 - 21 Mar 2022
Cited by 5 | Viewed by 1987
Abstract
A new 5,7-dihydroxy-3′-methoxy-4′-acetoxyflavone-8-C-β-d-arabinopyranoside-2″-O-(4‴-acetoxy)-glucoside (6) and three known flavone C-glycosides—5,7,3′,4′-tetrahydroxyflavone-6-C-xyloside-8-C-β-d-glucoside (lucenin-1) (7), 5,7,3′-trihydroxyflavone-6-C-glucoside-8-C-β-d-glucoside (vicenin-2) ( [...] Read more.
A new 5,7-dihydroxy-3′-methoxy-4′-acetoxyflavone-8-C-β-d-arabinopyranoside-2″-O-(4‴-acetoxy)-glucoside (6) and three known flavone C-glycosides—5,7,3′,4′-tetrahydroxyflavone-6-C-xyloside-8-C-β-d-glucoside (lucenin-1) (7), 5,7,3′-trihydroxyflavone-6-C-glucoside-8-C-β-d-glucoside (vicenin-2) (8), and 5,7,4′-trihydroxy-3′-methoxyflavone-6-C-β-d-glucopyranoside-8-C-α-arabinopyranoside (chrysoeriol-6-C-β-d-glucopyranoside-8-C-α-arabinopyranoside) (9)—were isolated from aerial parts of Scleranthus perennis L. (Caryophyllaceae). Their structures were determined through the use of comprehensive spectroscopic and spectrometric methods, and a method for the quantification of the major constituents of S. perennis and S. annuus L. was developed. Furthermore, the anti-collagenase and antioxidant activities of all isolated compounds obtained from extracts and fractions from both Scleranthus species were evaluated. The highest percentage of collagenase inhibition (at 400 µg/mL) was distinguished for methanolic extracts (22.06%, 32.04%) and ethyl acetate fractions (16.59%, 14.40%) from S. annuus and S. perennis. Compounds 69 displayed moderate inhibitory activity, with IC50 values ranging from 39.59–73.86 µM. Full article
(This article belongs to the Special Issue Phytotherapy: Medicinal Plants and Natural Products in Healthcare)
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28 pages, 1273 KiB  
Review
Olive Oil Traceability Studies Using Inorganic and Isotopic Signatures: A Review
by Emna G. Nasr, Ekaterina N. Epova, Mathieu Sebilo, Dominic Larivière, Mohamed Hammami, Radhia Souissi, Houyem Abderrazak and Olivier F. X. Donard
Molecules 2022, 27(6), 2014; https://doi.org/10.3390/molecules27062014 - 21 Mar 2022
Cited by 15 | Viewed by 4383
Abstract
The olive oil industry is subject to significant fraudulent practices that can lead to serious economic implications and even affect consumer health. Therefore, many analytical strategies have been developed for olive oil’s geographic authentication, including multi-elemental and isotopic analyses. In the first part [...] Read more.
The olive oil industry is subject to significant fraudulent practices that can lead to serious economic implications and even affect consumer health. Therefore, many analytical strategies have been developed for olive oil’s geographic authentication, including multi-elemental and isotopic analyses. In the first part of this review, the range of multi-elemental concentrations recorded in olive oil from the main olive oil-producing countries is discussed. The compiled data from the literature indicates that the concentrations of elements are in comparable ranges overall. They can be classified into three categories, with (1) Rb and Pb well below 1 µg kg−1; (2) elements such as As, B, Mn, Ni, and Sr ranging on average between 10 and 100 µg kg−1; and (3) elements including Cr, Fe, and Ca ranging between 100 to 10,000 µg kg−1. Various sample preparations, detection techniques, and statistical data treatments were reviewed and discussed. Results obtained through the selected analytical approaches have demonstrated a strong correlation between the multi-elemental composition of the oil and that of the soil in which the plant grew. The review next focused on the limits of olive oil authentication using the multi-elemental composition method. Finally, different methods based on isotopic signatures were compiled and critically assessed. Stable isotopes of light elements have provided acceptable segregation of oils from different origins for years already. More recently, the determination of stable isotopes of strontium has proven to be a reliable tool in determining the geographical origin of food products. The ratio 87Sr/86Sr is stable over time and directly related to soil geology; it merits further study and is likely to become part of the standard tool kit for olive oil origin determination, along with a combination of different isotopic approaches and multi-elemental composition. Full article
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14 pages, 1840 KiB  
Article
Bioactivity-Guided Separation of Anti-Cholinesterase Alkaloids from Uncaria rhynchophlly (Miq.) Miq. Ex Havil Based on HSCCC Coupled with Molecular Docking
by Pengfei Yu, Zhenshan Chen, Yuecheng Liu, Zhengwei Gu, Xiaoming Wang, Yaowen Zhang, Yanni Ma, Meiyue Dong and Zhenhua Tian
Molecules 2022, 27(6), 2013; https://doi.org/10.3390/molecules27062013 - 21 Mar 2022
Cited by 5 | Viewed by 1857
Abstract
As an important source of cholinesterase inhibitors, alkaloids in natural products have high potential value in terms of exerting pharmacological activities. In this study, a strategy for targeted preparation of cholinesterase inhibitors in Uncaria rhynchophlly (Miq.) Miq. ex Havil (UR) by high-speed counter-current [...] Read more.
As an important source of cholinesterase inhibitors, alkaloids in natural products have high potential value in terms of exerting pharmacological activities. In this study, a strategy for targeted preparation of cholinesterase inhibitors in Uncaria rhynchophlly (Miq.) Miq. ex Havil (UR) by high-speed counter-current chromatography was provided. In the method, a two-phase polar solvent system composed of ethyl acetate/n-butanol/water (1:4:5, v/v/v) was used, which isolated five alkaloids from the UR extract for the first time. All alkaloids were identified by HR-ESI-MS and NMR as 7-epi-javaniside (1), vincosamide (2), strictosamide (3), cadambine (4), and 3α-dihydrocadambine (5). The poorly resolved compounds 2 and 3 were separated by preparative HPLC (prep-HPLC). Among them, compounds 1, 4, and 5 were firstly obtained from UR. The purity of these plant isolates was 98.8%, 98.7%, 99.2%, 95.7%, and 98.5%, respectively. Compounds 15 exhibited an inhibitory effect on acetyl-cholinesterase and butyryl-cholinesterase with an IC50 from 1.47 to 23.24 µg/mL and 1.01 to 18.24 µg/mL. Molecular docking and inhibitory activities indicated that compound 1 showed stronger inhibitory activity on acetyl-cholinesterase and butyryl-cholinesterase. Full article
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24 pages, 6275 KiB  
Article
Manufacturing and Assessing the New Orally Disintegrating Tablets, Containing Nimodipine-hydroxypropyl-β-cyclodextrin and Nimodipine-methyl-β-cyclodextrin Inclusion Complexes
by Marian Novac, Adina Magdalena Musuc, Emma Adriana Ozon, Iulian Sarbu, Mirela Adriana Mitu, Adriana Rusu, Daniela Gheorghe, Simona Petrescu, Irina Atkinson and Dumitru Lupuliasa
Molecules 2022, 27(6), 2012; https://doi.org/10.3390/molecules27062012 - 21 Mar 2022
Cited by 7 | Viewed by 2261
Abstract
The aim of the present study was to manufacture new orally disintegrating tablets containing nimodipine–hydroxypropyl-β-cyclodextrin and nimodipine–methyl-β-cyclodextrin inclusion complexes. For obtaining a better quality of the manufactured tablets, three methods of the preparation of inclusion complexes, in a 1:1 molar ratio, were used [...] Read more.
The aim of the present study was to manufacture new orally disintegrating tablets containing nimodipine–hydroxypropyl-β-cyclodextrin and nimodipine–methyl-β-cyclodextrin inclusion complexes. For obtaining a better quality of the manufactured tablets, three methods of the preparation of inclusion complexes, in a 1:1 molar ratio, were used comparatively; namely, a solid-state kneading method and two liquid state coprecipitation and lyophilization techniques. The physical and chemical properties of the obtained inclusion complexes, as well as their physical mixtures, were investigated using Fourier transformed infrared spectroscopy, scanning electron microscopy, X-ray diffraction analyses, and differential scanning calorimetry. The results showed that the lyophilization method can be successfully used for a better complexation. Finally, the formulation and precompression studies for tablets for oral dispersion, containing Nim–HP-β-CD and Nim–Me-β-CD inclusion complexes, were successfully assessed. Full article
(This article belongs to the Special Issue Cyclodextrin Chemistry and Toxicology II)
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16 pages, 3781 KiB  
Article
Quantitative Analysis of Daporinad (FK866) and Its In Vitro and In Vivo Metabolite Identification Using Liquid Chromatography-Quadrupole-Time-of-Flight Mass Spectrometry
by Minjae Park, Byeong Ill Lee, Jangmi Choi, Yuri Park, Seo-Jin Park, Jeong-Hyeon Lim, Jiyu Lee and Young G. Shin
Molecules 2022, 27(6), 2011; https://doi.org/10.3390/molecules27062011 - 21 Mar 2022
Cited by 1 | Viewed by 2118
Abstract
Daporinad (FK866) is one of the highly specific inhibitors of nicotinamide phosphoribosyl transferase (NAMPT) and known to have its unique mechanism of action that induces the tumor cell apoptosis. In this study, a simple and sensitive liquid chromatography–quadrupole-time-of-flight–mass spectrometric (LC-qTOF-MS) assay has been [...] Read more.
Daporinad (FK866) is one of the highly specific inhibitors of nicotinamide phosphoribosyl transferase (NAMPT) and known to have its unique mechanism of action that induces the tumor cell apoptosis. In this study, a simple and sensitive liquid chromatography–quadrupole-time-of-flight–mass spectrometric (LC-qTOF-MS) assay has been developed for the evaluation of drug metabolism and pharmacokinetics (DMPK) properties of Daporinad in mice. A simple protein precipitation method using acetonitrile (ACN) was used for the sample preparation and the pre-treated samples were separated by a C18 column. The calibration curve was evaluated in the range of 1.02~2220 ng/mL and the quadratic regression (weighted 1/concentration2) was used for the best fit of the curve with a correlation coefficient ≥ 0.99. The qualification run met the acceptance criteria of ±25% accuracy and precision values for QC samples. The dilution integrity was verified for 5, 10 and 30-fold dilution and the accuracy and precision of the dilution QC samples were also satisfactory within ±25% of the nominal values. The stability results indicated that Daporinad was stable for the following conditions: short-term (4 h), long-term (2 weeks), freeze/thaw (three cycles). This qualified method was successfully applied to intravenous (IV) pharmacokinetic (PK) studies of Daporinad in mice at doses of 5, 10 and 30 mg/kg. As a result, it showed a linear PK tendency in the dose range from 5 to 10 mg/kg, but a non-linear PK tendency in the dose of 30 mg/kg. In addition, in vitro and in vivo metabolite identification (Met ID) studies were conducted to understand the PK properties of Daporinad and the results showed that a total of 25 metabolites were identified as ten different types of metabolism in our experimental conditions. In conclusion, the LC-qTOF-MS assay was successfully developed for the quantification of Daporinad in mouse plasma as well as for its in vitro and in vivo metabolite identification. Full article
(This article belongs to the Special Issue LC-MS in Bioanalysis)
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15 pages, 3629 KiB  
Review
Skin Cleansing without or with Compromise: Soaps and Syndets
by Dalibor Mijaljica, Fabrizio Spada and Ian P. Harrison
Molecules 2022, 27(6), 2010; https://doi.org/10.3390/molecules27062010 - 21 Mar 2022
Cited by 18 | Viewed by 10357
Abstract
Products designed to cleanse the skin commonly do so through surfactant action, which leads to the lowering of the surface tension of the skin to facilitate the removal of dirt from its surface. Skin cleansers generally come in one of two types: soap-based [...] Read more.
Products designed to cleanse the skin commonly do so through surfactant action, which leads to the lowering of the surface tension of the skin to facilitate the removal of dirt from its surface. Skin cleansers generally come in one of two types: soap-based and synthetic detergents, or syndets. While the latter can effectively maintain the native skin structure, function and integrity, the former tends to negatively affect the skin by causing barrier disruption, lipid dissolution and pH alteration. Despite this, soap is still often preferred, possibly due to the negative connotations around anything that is not perceived as ‘natural’. It is, therefore, important that the science behind cleansers, especially those designed for the maintenance of healthy skin and the management of common skin conditions such as eczema, be understood by both formulators and end-users. Here, we carefully weigh the advantages and disadvantages of the different types of surfactant—the key ingredient(s) in skin cleansers—and provide insight into surfactants’ physicochemical properties, biological activity and potential effects. Fine-tuning of the complex characteristics of surfactants can successfully lead to an ‘optimal’ skin cleanser that can simultaneously be milder in nature, highly effective and beneficial, and offer minimal skin interference and environmental impact. Full article
(This article belongs to the Special Issue Synthesis, Characterization and Application of Surfactants)
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16 pages, 1670 KiB  
Article
Multi-Elemental Analysis as a Tool to Ascertain the Safety and the Origin of Beehive Products: Development, Validation, and Application of an ICP-MS Method on Four Unifloral Honeys Produced in Sardinia, Italy
by Andrea Mara, Sara Deidda, Marco Caredda, Marco Ciulu, Mario Deroma, Emanuele Farinini, Ignazio Floris, Ilaria Langasco, Riccardo Leardi, Maria I. Pilo, Nadia Spano and Gavino Sanna
Molecules 2022, 27(6), 2009; https://doi.org/10.3390/molecules27062009 - 21 Mar 2022
Cited by 9 | Viewed by 2037
Abstract
Despite unifloral honeys from Sardinia, Italy, being appreciated worldwide for their peculiar organoleptic features, their elemental signature has only partly been investigated. Hence, the principal aim of this study was to measure the concentration of trace and toxic elements (i.e., Ag, As, Ba, [...] Read more.
Despite unifloral honeys from Sardinia, Italy, being appreciated worldwide for their peculiar organoleptic features, their elemental signature has only partly been investigated. Hence, the principal aim of this study was to measure the concentration of trace and toxic elements (i.e., Ag, As, Ba, Be, Bi, Cd, Co, Cr, Cu, Fe, Hg, Li, Mn, Mo, Ni, Pb, Sb, Sn, Sr, Te, Tl, V, and Zn) in four unifloral honeys produced in Sardinia. For this purpose, an original ICP-MS method was developed, fully validated, and applied on unifloral honeys from asphodel, eucalyptus, strawberry tree, and thistle. Particular attention was paid to the method’s development: factorial design was applied for the optimization of the acid microwave digestion, whereas the instrumental parameters were tuned to minimize the polyatomic interferences. Most of the analytes’ concentration ranged between the relevant LoDs and few mg kg−1, while toxic elements were present in negligible amounts. The elemental signatures of asphodel and thistle honeys were measured for the first time, whereas those of eucalyptus and strawberry tree honeys suggested a geographical differentiation if compared with the literature. Chemometric analysis allowed for the botanical discrimination of honeys through their elemental signature, whereas linear discriminant analysis provided an accuracy level of 87.1%. Full article
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17 pages, 1788 KiB  
Review
Plants Used in Mexican Traditional Medicine for the Management of Urolithiasis: A Review of Preclinical Evidence, Bioactive Compounds, and Molecular Mechanisms
by Delia Sansores-España, Alfredo Geovanny Pech-Aguilar, Karol Guadalupe Cua-Pech, Isabel Medina-Vera, Martha Guevara-Cruz, Ana Ligia Gutiérrez-Solis, Juan G. Reyes-García and Azalia Avila-Nava
Molecules 2022, 27(6), 2008; https://doi.org/10.3390/molecules27062008 - 21 Mar 2022
Cited by 10 | Viewed by 4718
Abstract
Urolithiasis (UL) involves the formation of stones in different parts of the urinary tract. UL is a health problem, and its prevalence has increased considerably in developing countries. Several regions use plants in traditional medicine as an alternative in the treatment or prevention [...] Read more.
Urolithiasis (UL) involves the formation of stones in different parts of the urinary tract. UL is a health problem, and its prevalence has increased considerably in developing countries. Several regions use plants in traditional medicine as an alternative in the treatment or prevention of UL. Mexico has known about the role of traditional medicine in the management of urinary stones. Mexican traditional medicine uses plants such as Argemone mexicana L., Berberis trifoliata Hartw. ex Lindl., Costus mexicanus Liebm, Chenopodium album L., Ammi visnaga (L.) Lam., Eysenhardtia polystachya (Ortega) Sarg., Selaginella lepidophylla (Hook. & Grev.) Spring, and Taraxacum officinale L. These plants contain different bioactive compounds, including polyphenols, flavonoids, phytosterols, saponins, furanochromones, alkaloids, and terpenoids, which could be effective in preventing the process of stone formation. Evidence suggests that their beneficial effects might be associated with litholytic, antispasmodic, and diuretic activities, as well as an inhibitory effect on crystallization, nucleation, and aggregation of crystals. The molecular mechanisms involving these effects could be related to antioxidant, anti-inflammatory, and antimicrobial properties. Thus, the review aims to summarize the preclinical evidence, bioactive compounds, and molecular mechanisms of the plants used in Mexican traditional medicine for the management of UL. Full article
(This article belongs to the Special Issue Discovery of Bioactive Ingredients from Natural Products II)
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17 pages, 3950 KiB  
Article
Synthesis of Silver Nanoparticles from Extracts of Wild Ginger (Zingiber zerumbet) with Antibacterial Activity against Selective Multidrug Resistant Oral Bacteria
by Muhammad Ramzan, Mohmed Isaqali Karobari, Artak Heboyan, Roshan Noor Mohamed, Mohammed Mustafa, Syed Nahid Basheer, Vijay Desai, Salma Batool, Naveed Ahmed and Basit Zeshan
Molecules 2022, 27(6), 2007; https://doi.org/10.3390/molecules27062007 - 21 Mar 2022
Cited by 38 | Viewed by 3732
Abstract
Antibiotic resistance rate is rising worldwide. Silver nanoparticles (AgNPs) are potent for fighting antimicrobial resistance (AMR), independently or synergistically. The purpose of this study was to prepare AgNPs using wild ginger extracts and to evaluate the antibacterial efficacy of these AgNPs against multidrug-resistant [...] Read more.
Antibiotic resistance rate is rising worldwide. Silver nanoparticles (AgNPs) are potent for fighting antimicrobial resistance (AMR), independently or synergistically. The purpose of this study was to prepare AgNPs using wild ginger extracts and to evaluate the antibacterial efficacy of these AgNPs against multidrug-resistant (MDR) Staphylococcus aureus, Streptococcus mutans, and Enterococcus faecalis. AgNPs were synthesized using wild ginger extracts at room temperature through different parameters for optimization, i.e., pH and variable molar concentration. Synthesis of AgNPs was confirmed by UV/visible spectroscopy and further characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), energy-dispersive X-ray spectroscopy analysis (EDXA), and Fourier-transform infrared spectroscopy (FTIR). Disc and agar well diffusion techniques were utilized to determine the in vitro antibacterial activity of plant extracts and AgNPs. The surface plasmon resonance peaks in absorption spectra for silver suspension showed the absorption maxima in the range of 400–420 nm. Functional biomolecules such as N–H, C–H, O–H, C–O, and C–O–C were present in Zingiber zerumbet (Z. zerumbet) (aqueous and organic extracts) responsible for the AgNP formation characterized by FTIR. The crystalline structure of ZZAE-AgCl-NPs and ZZEE-AgCl-NPs was displayed in the XRD analysis. SEM analysis revealed the surface morphology. The EDXA analysis also confirmed the element of silver. It was revealed that AgNPs were seemingly spherical in morphology. The biosynthesized AgNPs exhibited complete antibacterial activity against the tested MDR bacterial strains. This study indicates that AgNPs of wild ginger extracts exhibit potent antibacterial activity against MDR bacterial strains. Full article
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17 pages, 3812 KiB  
Article
Assessing the In Vitro Activity of Selected Porphyrins in Human Colorectal Cancer Cells
by Maciej Piotr Frant, Mariusz Trytek and Roman Paduch
Molecules 2022, 27(6), 2006; https://doi.org/10.3390/molecules27062006 - 21 Mar 2022
Cited by 3 | Viewed by 2053
Abstract
Standard in vitro analyses determining the activity of different compounds included in the chemotherapy of colon cancer are currently insufficient. New ideas, such as photodynamic therapy (PDT), may bring tangible benefits. The aim of this study was to show that the biological activity [...] Read more.
Standard in vitro analyses determining the activity of different compounds included in the chemotherapy of colon cancer are currently insufficient. New ideas, such as photodynamic therapy (PDT), may bring tangible benefits. The aim of this study was to show that the biological activity of selected free-base and manganese (III) metallated porphyrins differs in the limitation of colon cancer cell growth in vitro. White light irradiation was also hypothesized to initiate a photodynamic effect on tested porphyrins. Manganese porphyrin (>1 μM) significantly decreased the viability of the colon tumor and normal colon epithelial cells, both in light/lack of light conditions, while decreasing a free-base porphyrin after only 3 min of white light irradiation. Both porphyrins interacted with cytostatics in an antagonistic manner. The manganese porphyrin mainly induced apoptosis and necrosis in the tumor, and apoptosis in the normal cells, regardless of light exposure conditions. The free-base porphyrin conducted mainly apoptosis and autophagy. Normal and tumor cells released low levels of IL-1β and IL-10. Tumor cells released a low level of IL-6. Light conditions and porphyrins were influenced at the cytokine level. Tested manganese (III) metallated and free-base porphyrins differ in their activity against human colon cancer cells. The first showed no photodynamic, but a toxic activity, whereas the second expressed high photodynamic action. White light use may induce a photodynamic effect associated with porphyrins. Full article
(This article belongs to the Special Issue Porphyrinoids and Their Derivatives as Photosensitizers)
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