Journal Description
Molecules
Molecules
is the leading international, peer-reviewed, open access journal of chemistry. Molecules is published semimonthly online by MDPI. The International Society of Nucleosides, Nucleotides & Nucleic Acids (IS3NA), the Spanish Society of Medicinal Chemistry (SEQT) and the International Society of Heterocyclic Chemistry (ISHC) are affiliated with Molecules and their members receive a discount on the article processing charges.
- Open Access— free for readers, with article processing charges (APC) paid by authors or their institutions.
- High Visibility: indexed within Scopus, SCIE (Web of Science), PubMed, MEDLINE, PMC, Reaxys, Embase, CaPlus / SciFinder, MarinLit, AGRIS, and other databases.
- Journal Rank: JCR - Q2 (Chemistry, Multidisciplinary) / CiteScore - Q1 (Chemistry (miscellaneous))
- Rapid Publication: manuscripts are peer-reviewed and a first decision is provided to authors approximately 13.4 days after submission; acceptance to publication is undertaken in 3.5 days (median values for papers published in this journal in the second half of 2022).
- Recognition of Reviewers: reviewers who provide timely, thorough peer-review reports receive vouchers entitling them to a discount on the APC of their next publication in any MDPI journal, in appreciation of the work done.
- Sections: published in 26 topical sections.
- Testimonials: See what our editors and authors say about Molecules.
- Companion journals for Molecules include: Foundations and Photochem.
Impact Factor:
4.927 (2021);
5-Year Impact Factor:
5.110 (2021)
Latest Articles
Heterologous Biosynthesis of Myxobacterial Antibiotic Miuraenamide A
Molecules 2023, 28(6), 2815; https://doi.org/10.3390/molecules28062815 (registering DOI) - 20 Mar 2023
Abstract
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The hard-to-culture slightly halophilic myxobacterium “Paraliomyxa miuraensis” SMH-27-4 produces antifungal cyclodepsipeptide miuraenamide A (1). Herein, the region (85.9 kbp) containing the biosynthetic gene cluster (BGC) coding the assembly of 1 was identified and heterologously expressed in Myxococcus xanthus. A
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The hard-to-culture slightly halophilic myxobacterium “Paraliomyxa miuraensis” SMH-27-4 produces antifungal cyclodepsipeptide miuraenamide A (1). Herein, the region (85.9 kbp) containing the biosynthetic gene cluster (BGC) coding the assembly of 1 was identified and heterologously expressed in Myxococcus xanthus. A biosynthetic pathway proposed using in silico analysis was verified through the gene disruption of the heterologous transformant. In addition to the core polyketide synthase (PKS) and nonribosomal peptide synthase (NRPS) genes, tyrosine halogenase and O-methyltransferase genes participated in the biosynthesis of 1 as their gene-disrupted mutants produced a new congener, debromomiuraenamide A (4), and a previously isolated congener, miuraenamide E (3), respectively. Multigene disruption provided a heterologous mutant that produced 1 with the highest yield among the prepared mutants. When fed on 3-bromo-L-tyrosine, this mutant produced more 1 in the yield of 1.21 mg/L, which was 20 times higher than that produced by the initially prepared heterologous transformant. Although this yield was comparable to that of the original producer SMH-27-4 (1 mg/L), the culture time was 4.5 times shorter than that of SMH-27-4, indicating a five-fold efficiency in productivity. The results indicate the great potential of the miuraenamide BGC for the future contribution to drug development through logical gene manipulation.
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Open AccessArticle
[email protected] Paintable Coatings for the Prevention of Nosocomial Microbial Infection
Molecules 2023, 28(6), 2814; https://doi.org/10.3390/molecules28062814 (registering DOI) - 20 Mar 2023
Abstract
The rise of antimicrobial resistance has brought into focus the urgent need for the next generation of antimicrobial coating. Specifically, the coating of suitable antimicrobial nanomaterials on contact surfaces seems to be an effective method for the disinfection/contact killing of microorganisms. In this
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The rise of antimicrobial resistance has brought into focus the urgent need for the next generation of antimicrobial coating. Specifically, the coating of suitable antimicrobial nanomaterials on contact surfaces seems to be an effective method for the disinfection/contact killing of microorganisms. In this study, the antimicrobial coatings of [email protected] ([email protected]) were prepared using a chemical synthesis methodology. Thus, the prepared [email protected] slurry was successfully coated on different contact surfaces, and subsequently, the GO in the composite was reduced to graphene (GN) by low-temperature heating/sunlight exposure. Scanning electron microscopy was used to characterize the coated [email protected] for the coating properties, X-ray photon scattering were used for structural characterization and material confirmation. From the morphological analysis, it was seen that CR and Cu were uniformly distributed throughout the GN network. The nanocomposite coating showed antimicrobial properties by contact-killing mechanisms, which was confirmed by zone inhibition and scanning electron microscopy. The materials showed maximum antibacterial activity against E. coli (24 ± 0.50 mm) followed by P. aeruginosa (18 ± 0.25 mm) at 25 µg/mL spot inoculation on the solid media plate, and a similar trend was observed in the minimum inhibition concentration (80 µg/mL) and bactericidal concentration (160 µg/mL) in liquid media. The synthesized materials showed excellent activity against E. coli and P. aeruginosa. These materials, when coated on different contact surfaces such medical devices, might significantly reduce the risk of nosocomial infection.
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(This article belongs to the Special Issue 2D Materials for Biomedical Applications)
Open AccessArticle
Ethanol Extract of Rosa laevigata Michx. Fruit Inhibits Inflammatory Responses through NF-κB/MAPK Signaling Pathways via AMPK Activation in RAW 264.7 Macrophages
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, , , , , , , , and
Molecules 2023, 28(6), 2813; https://doi.org/10.3390/molecules28062813 (registering DOI) - 20 Mar 2023
Abstract
The fruit of Rosa laevigata Michx. (FR), a traditional Chinese herb utilized for the treatment of a variety diseases, has notably diverse pharmacological activities including hepatoprotective, anti-oxidant, and anti-inflammatory effects. Despite ongoing research on illustrating the underlying anti-inflammatory mechanism of FR, the
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The fruit of Rosa laevigata Michx. (FR), a traditional Chinese herb utilized for the treatment of a variety diseases, has notably diverse pharmacological activities including hepatoprotective, anti-oxidant, and anti-inflammatory effects. Despite ongoing research on illustrating the underlying anti-inflammatory mechanism of FR, the principal mechanism remained inadequately understood. In this study, we investigated in depth the molecular mechanism of the anti-inflammatory actions of the ethanol extract of FR (EFR) and its potential targets using lipopolysaccharide (LPS)-stimulated RAW 264.7 macrophages in vitro. We showed that EFR effectively ameliorated the overproduction of inflammatory mediators and cytokines, as well as the expression of related genes. It was further demonstrated that LPS-induced activation of nuclear factor kappa B (NF-κB) and mitogen-activated protein kinases (MAPKs) were significantly inhibited by pretreatment with EFR, accompanied by a concomitant decrease in the nuclear translocation of the p65 subunit of NF-κB and activator protein 1 (AP-1). In addition, EFR pretreatment potently prevented LPS-induced decreased phosphorylation of adenosine monophosphate-activated protein kinase (AMPK). Our data also revealed that the activation of AMPK and subsequent inhibition of the mammalian target of the rapamycin (mTOR) signaling pathway was probably responsible for the inhibitory effect of EFR on LPS-induced inflammatory responses, evidenced by reverse changes observed under the condition of AMPK inactivation following co-treatment with the AMPK-specific inhibitor Compound C. Finally, the main components with an anti-inflammatory effect in EFR were identified as madecassic acid, ellagic acid, quinic acid, and procyanidin C1 by LC–MS and testified based on the inhibition of NO production and inflammatory mediator expression. Taken together, our results indicated that EFR was able to ameliorate inflammatory responses via the suppression of MAPKs/NF-κB signaling pathways following AMPK activation, suggesting the therapeutic potential of EFR for inflammatory diseases.
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(This article belongs to the Special Issue Anti-inflammatory Activity of Natural Products and Alternative Medicine)
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Open AccessArticle
Cytotoxicity against A549 Human Lung Cancer Cell Line via the Mitochondrial Membrane Potential and Nuclear Condensation Effects of Nepeta paulsenii Briq., a Perennial Herb
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, , , , , , and
Molecules 2023, 28(6), 2812; https://doi.org/10.3390/molecules28062812 (registering DOI) - 20 Mar 2023
Abstract
The genus Nepeta belongs to the largest Lamiaceae family, with 300 species, which are distributed throughout the various regions of Africa, Asia, India, and America. Along with other plant families distinguished by their medicinal and therapeutic values, the Nepeta genus of Lameaceae remains
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The genus Nepeta belongs to the largest Lamiaceae family, with 300 species, which are distributed throughout the various regions of Africa, Asia, India, and America. Along with other plant families distinguished by their medicinal and therapeutic values, the Nepeta genus of Lameaceae remains relatively valuable. Hence, the phytochemicals of N. paulsenii Briq. were extracted using different plant parts, i.e., leaves, stem, roots, flowers, and the whole plant by using various solvents (ethanol, water, and ethyl acetate), obtaining 15 fractions. Each extract of dried plant material was analyzed by FT-IR and GC-MS to identify the chemical constituents. The cytotoxicity of each fraction was analyzed by MTT assay and mitochondrial membrane potential and nuclear condensation assays against lung cancer cells. Among the ethyl acetate and ethanolic extracts, the flowers showed the best results, with IC50 values of 51.57μgmL−1 and 50.58μgmL−1, respectively. In contrast, among the water extracts of the various plant segments, the stem showed the best results, with an IC50 value of 123.80 μg/mL. 5-flourouracil was used as the standard drug, providing an IC50 value of 83.62 μg/mL. The Hoechst 33342 stain results indicated apoptotic features, i.e., chromatin dissolution and broken down, fragmented, and crescent-shaped nuclei. The ethanolic extracts of the flowers showed more pronounced apoptotic effects on the cells. The mitochondrial membrane potential indicated that rhodamine 123 fluorescence signals suppressed mitochondrial potential due to the treatment with the extracts. Again, the apoptotic index of the ethanolic extract of the flowers remained the highest. Hence it can be concluded that the flower part of N. paulsenii Briq. was found to be the most active against the A459 human lung cancer cell line.
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(This article belongs to the Section Natural Products Chemistry)
Open AccessReview
Understanding the Potential Role of Nanotechnology in Liver Fibrosis: A Paradigm in Therapeutics
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, , , , , , , and
Molecules 2023, 28(6), 2811; https://doi.org/10.3390/molecules28062811 (registering DOI) - 20 Mar 2023
Abstract
The liver is a vital organ that plays a crucial role in the physiological operation of the human body. The liver controls the body’s detoxification processes as well as the storage and breakdown of red blood cells, plasma protein and hormone production, and
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The liver is a vital organ that plays a crucial role in the physiological operation of the human body. The liver controls the body’s detoxification processes as well as the storage and breakdown of red blood cells, plasma protein and hormone production, and red blood cell destruction; therefore, it is vulnerable to their harmful effects, making it more prone to illness. The most frequent complications of chronic liver conditions include cirrhosis, fatty liver, liver fibrosis, hepatitis, and illnesses brought on by alcohol and drugs. Hepatic fibrosis involves the activation of hepatic stellate cells to cause persistent liver damage through the accumulation of cytosolic matrix proteins. The purpose of this review is to educate a concise discussion of the epidemiology of chronic liver disease, the pathogenesis and pathophysiology of liver fibrosis, the symptoms of liver fibrosis progression and regression, the clinical evaluation of liver fibrosis and the research into nanotechnology-based synthetic and herbal treatments for the liver fibrosis is summarized in this article. The herbal remedies summarized in this review article include epigallocathechin-3-gallate, silymarin, oxymatrine, curcumin, tetrandrine, glycyrrhetinic acid, salvianolic acid, plumbagin, Scutellaria baicalnsis Georgi, astragalosides, hawthorn extract, and andrographolides.
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Open AccessArticle
Performance Enhancement of Proton Exchange Membrane Fuel Cell through Carbon Nanofibers Grown In Situ on Carbon Paper
Molecules 2023, 28(6), 2810; https://doi.org/10.3390/molecules28062810 (registering DOI) - 20 Mar 2023
Abstract
We developed an integrated gas diffusion layer (GDL) for proton exchange membrane (PEM) fuel cells by growing carbon nanofibers (CNFs) in situ on carbon paper via the electro-polymerization of polyaniline (PANI) on carbon paper followed by a subsequent carbonization treatment process. The CNF/carbon
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We developed an integrated gas diffusion layer (GDL) for proton exchange membrane (PEM) fuel cells by growing carbon nanofibers (CNFs) in situ on carbon paper via the electro-polymerization of polyaniline (PANI) on carbon paper followed by a subsequent carbonization treatment process. The CNF/carbon paper showed a microporous structure and a significantly increased pore volume compared to commercial carbon paper. By utilizing this CNF/carbon paper in a PEM fuel cell, it was found that the cell with CNF/carbon paper had superior performance compared to the commercial GDL at both high and low humidity conditions, and its power density was as high as 1.21 W cm−2 at 100% relative humidity, which is 26% higher than that of a conventional gas diffusion layer (0.9 W cm−2). The significant performance enhancement was attributed to a higher pore volume and porosity of the CNF/carbon paper, which improved gas diffusion in the GDL. In addition, the superior performance of the cell with CNF/carbon paper at low relative humidity demonstrated that it had better water retention than the commercial GDL. This study provides a novel and facile method for the surface modification of GDLs to improve the performance of PEM fuel cells. The CNF/carbon paper with a microporous structure has suitable hydrophobicity and lower through-plane resistance, which makes it promising as an advanced substrate for GDLs in fuel cell applications.
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(This article belongs to the Special Issue Energy-Relevant Advanced Materials)
Open AccessArticle
Novel Amperometric Mercury-Selective Sensor Based on Organic Chelator Ionophore
Molecules 2023, 28(6), 2809; https://doi.org/10.3390/molecules28062809 (registering DOI) - 20 Mar 2023
Abstract
A novel amperometric sensor for the direct determination of toxic mercury ions, Hg2+, based on the organic chelator ionophore N, N di (2-hydroxy-5-[(4-nitrophenyl)diazenyl]benzaldehyde) benzene-1,2-diamine (NDBD), and multiwalled carbon nanotubes (MWCNT) immobilized on a glassy carbon electrode surface was developed. The parameters
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A novel amperometric sensor for the direct determination of toxic mercury ions, Hg2+, based on the organic chelator ionophore N, N di (2-hydroxy-5-[(4-nitrophenyl)diazenyl]benzaldehyde) benzene-1,2-diamine (NDBD), and multiwalled carbon nanotubes (MWCNT) immobilized on a glassy carbon electrode surface was developed. The parameters influencing sensor performance including the ionophore concentration, the applied potential, and electrolyte pH were optimized. The sensor response to Hg2+ was linear between 1–25 µM with a limit of detection of 60 nM. Interferences from other heavy metal ions were evaluated and the sensor showed excellent selectivity towards Hg2+. The method was successfully applied to the determination of mercury ions in milk and water samples.
Full article
(This article belongs to the Special Issue Nanostructured Electrochemical Sensors for Food Safety and Quality Control)
Open AccessArticle
One-Step Microwell Plate-Based Spectrofluorimetric Assay for Direct Determination of Statins in Bulk Forms and Pharmaceutical Formulations: A Green Eco-Friendly and High-Throughput Analytical Approach
Molecules 2023, 28(6), 2808; https://doi.org/10.3390/molecules28062808 (registering DOI) - 20 Mar 2023
Abstract
This study describes the development of a one-step microwell spectrofluorimetric assay (MW-SFA) with high sensitivity and throughput for the determination of four statins in their pharmaceutical and formulations (tablets). These statins were pitavastatin (PIT), fluvastatin (FLU), rosuvastatin (ROS) and atorvastatin (ATO). The MW-SFA
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This study describes the development of a one-step microwell spectrofluorimetric assay (MW-SFA) with high sensitivity and throughput for the determination of four statins in their pharmaceutical and formulations (tablets). These statins were pitavastatin (PIT), fluvastatin (FLU), rosuvastatin (ROS) and atorvastatin (ATO). The MW-SFA involves the measurement of the native fluorescence of the statin aqueous solutions. The assay was conducted in white opaque 96-microwell plates, and the fluorescence intensities of the solutions were measured by using a fluorescence microplate reader. The optimum conditions of the assay were established; under which, linear relationships with good correlation coefficients (0.9991–0.9996) were found between the fluorescence intensity and the concentration of the statin drug in a range of 0.2–200 µg mL–1 with limits of detection in a range of 0.1–4.1 µg mL–1. The proposed MW-SFA showed high precision, as the values of the relative standard deviations did not exceed 2.5%. The accuracy of the assay was proven by recovery studies, as the recovery values were 99.5–101.4% (±1.4–2.1%). The assay was applied to the determination of the investigated statins in their tablets. The results were statistically compared with those obtained by a reference method and the results proved to have comparable accuracy and precision of both methods, as evidenced by the t– and F–tests, respectively. The green and eco-friendly feature of the proposed assay was assessed by four different metric tools, and all the results proved that the assay meets the requirements of green and eco-friendly analytical approaches. In addition, ever-increasing miniaturization as handling of large numbers of micro-volume samples simultaneously in the proposed assay gave it a high-throughput feature. Therefore, the assay is a valuable tool for the rapid routine application in the pharmaceutical quality control units for the determination of statins.
Full article
(This article belongs to the Special Issue Green Analytical Methods for Pharmaceutical, Biomedical, and Environmental Analysis)
Open AccessArticle
Monitoring the Evolution of the Aroma Profile of Lager Beer in Aluminium Cans and Glass Bottles during the Natural Ageing Process by Means of HS-SPME/GC-MS and Multivariate Analysis
Molecules 2023, 28(6), 2807; https://doi.org/10.3390/molecules28062807 (registering DOI) - 20 Mar 2023
Abstract
Headspace solid-phase microextraction coupled to gas chromatography-mass spectrometry (HS-SPME/GC-MS), sensory evaluation, and multivariate analysis were applied to monitor and compare the evolution of the aromatic profile of a lager beer in different types of containers (aluminum cans and glass bottles) during the natural
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Headspace solid-phase microextraction coupled to gas chromatography-mass spectrometry (HS-SPME/GC-MS), sensory evaluation, and multivariate analysis were applied to monitor and compare the evolution of the aromatic profile of a lager beer in different types of containers (aluminum cans and glass bottles) during the natural ageing process. Samples were aged naturally for a year in the absence of light with a controlled temperature of around 14 °C +/− 0.5 °C. The sensory evaluation applied was a blind olfactometric triangle test between canned and bottled samples at different periods of aging: fresh, 6 months, and 11 months. The sensory evaluation showed that the panelists were able to differentiate between samples, except for the fresh samples from the brewery. A total of 34 volatile compounds were identified using the HS-SPME/GC-MS technique for both packaging types in this experiment. The application of multivariate analysis to the GC-MS data showed that the samples could not be differentiated according to the type of packaging but could be differentiated by the ageing time. The results showed that the combination of sensory, HS-SPME-GC-MS, and multivariate analysis seemed to be a valuable tool for monitoring and identifying possible changes in the aroma profile of a beer during its shelf life. Furthermore, the results showed that storing beer under optimal conditions helped preserve its quality during its shelf life, regardless of the type of packaging (aluminum can and glass bottle).
Full article
(This article belongs to the Special Issue Solid-Phase Microextraction Techniques and Application in Food and Horticultural Crops)
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Open AccessArticle
The Unusual Architecture of RNA-Dependent RNA Polymerase (RdRp)’s Catalytic Chamber Provides a Potential Strategy for Combination Therapy against COVID-19
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, , , , , , , , , , and
Molecules 2023, 28(6), 2806; https://doi.org/10.3390/molecules28062806 (registering DOI) - 20 Mar 2023
Abstract
The unusual and interesting architecture of the catalytic chamber of the SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) was recently explored using Cryogenic Electron Microscopy (Cryo-EM), which revealed the presence of two distinctive binding cavities within the catalytic chamber. In this report, first, we mapped
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The unusual and interesting architecture of the catalytic chamber of the SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) was recently explored using Cryogenic Electron Microscopy (Cryo-EM), which revealed the presence of two distinctive binding cavities within the catalytic chamber. In this report, first, we mapped out and fully characterized the variations between the two binding sites, BS1 and BS2, for significant differences in their amino acid architecture, size, volume, and hydrophobicity. This was followed by investigating the preferential binding of eight antiviral agents to each of the two binding sites, BS1 and BS2, to understand the fundamental factors that govern the preferential binding of each drug to each binding site. Results showed that, in general, hydrophobic drugs, such as remdesivir and sofosbuvir, bind better to both binding sites than relatively less hydrophobic drugs, such as alovudine, molnupiravir, zidovudine, favilavir, and ribavirin. However, suramin, which is a highly hydrophobic drug, unexpectedly showed overall weaker binding affinities in both binding sites when compared to other drugs. This unexpected observation may be attributed to its high binding solvation energy, which disfavors overall binding of suramin in both binding sites. On the other hand, hydrophobic drugs displayed higher binding affinities towards BS1 due to its higher hydrophobic architecture when compared to BS2, while less hydrophobic drugs did not show a significant difference in binding affinities in both binding sites. Analysis of binding energy contributions revealed that the most favorable components are the ΔEele, ΔEvdw, and ΔGgas, whereas ΔGsol was unfavorable. The ΔEele and ΔGgas for hydrophobic drugs were enough to balance the unfavorable ΔGsol, leaving the ΔEvdw to be the most determining factor of the total binding energy. The information presented in this report will provide guidelines for tailoring SARS-CoV-2 inhibitors with enhanced binding profiles.
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(This article belongs to the Section Computational and Theoretical Chemistry)
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Open AccessArticle
The Potential Mechanism of Cannabidiol (CBD) Treatment of Epilepsy in Pentetrazol (PTZ) Kindling Mice Uncovered by Multi-Omics Analysis
Molecules 2023, 28(6), 2805; https://doi.org/10.3390/molecules28062805 (registering DOI) - 20 Mar 2023
Abstract
Cannabidiol (CBD) is the main active ingredient in the cannabis plant used for treating epilepsy and related diseases. However, how CBD ameliorates epilepsy and its effect on the hippocampus remains unknown. Herein, we evaluated how CBD ameliorates seizure degree in pentylenetetrazol (PTZ) induced
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Cannabidiol (CBD) is the main active ingredient in the cannabis plant used for treating epilepsy and related diseases. However, how CBD ameliorates epilepsy and its effect on the hippocampus remains unknown. Herein, we evaluated how CBD ameliorates seizure degree in pentylenetetrazol (PTZ) induced epilepsy mice after being exposed to CBD (10 mg/kg p. o). In addition, transcriptome and metabolomic analysis were performed on the hippocampus. Our results suggested that CBD could alleviate PTZ-induced seizure, of which the NPTX2, Gprc5c, Lipg, and Stc2 genes were significantly down-regulated in mice after being exposed to PTZ. Transcriptome analysis showed 97 differently expressed genes (CBD) and the PTZ groups. Metabonomic analysis revealed that compared with the PTZ group, 41 up-regulated and 67 down-regulated metabolites were identified in the hippocampus of epileptic mice exposed to CBD. The correlation analysis for transcriptome and metabolome showed that (±) 15-HETE and carnitine C6:0 were at the core of the network and were involved in the positive or negative regulation of the related genes after being treated with CBD. In conclusion, CBD ameliorates epilepsy by acting on the metabolism, calcium signaling pathway, and tuberculosis pathways in the hippocampus. Our study provided a practical basis for the therapeutic potential of treating epilepsy using CBD.
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Open AccessArticle
Silylated-Acetylated Cyclodextrins as Chiral Sensors for the Enantiodiscrimination of Fluorinated Anesthetics
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, , , , and
Molecules 2023, 28(6), 2804; https://doi.org/10.3390/molecules28062804 (registering DOI) - 20 Mar 2023
Abstract
Silylated-acetylated cyclodextrin (CD) derivatives have recently been investigated, via nuclear magnetic resonance (NMR) spectroscopy, as chiral sensors for substrates that are endowed and devoid of fluorine atoms, and the importance of Si-F interaction in the discrimination phenomena has been assessed. Here, the contributions
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Silylated-acetylated cyclodextrin (CD) derivatives have recently been investigated, via nuclear magnetic resonance (NMR) spectroscopy, as chiral sensors for substrates that are endowed and devoid of fluorine atoms, and the importance of Si-F interaction in the discrimination phenomena has been assessed. Here, the contributions of both superficial interactions and inclusion processes were further evaluated by extending the records to other chiral fluorinated substrates of interest for pharmaceutical applications. Non-equivalences were measured for both the 1H and 19F resonances in equimolar mixtures with the CDs; the promising results also supported the use of chiral sensors in sub-stoichiometric amounts. Finally, the occurrence of inclusion processes was evaluated by analyzing the intermolecular dipolar interactions by means of ROESY (Rotating-frame Overhauser Enhancement Spectroscopy) experiments. The study confirmed that the γCD derivative is the best chiral solvating agent for the fluorinated substrates investigated, likely due to the higher number of silyl moieties that can be involved in Si-F interactions. The contribution of inclusion processes to the enantiodiscrimination was also confirmed by comparison with the α- and β-analogues. Overall, the CD derivatives proved to be able to discriminate fluorinated substrates even when used in sub-stoichiometric amounts.
Full article
(This article belongs to the Special Issue Recent Advances in Supramolecular Chemistry and Self-Assembly)
Open AccessArticle
Protected Geographical Indication Discrimination of Zhejiang and Non-Zhejiang Ophiopogonis japonicus by Near-Infrared (NIR) Spectroscopy Combined with Chemometrics: The Influence of Different Stoichiometric and Spectrogram Pretreatment Methods
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, , , , , , , and
Molecules 2023, 28(6), 2803; https://doi.org/10.3390/molecules28062803 (registering DOI) - 20 Mar 2023
Abstract
This paper presents a method for the protected geographical indication discrimination of Ophiopogon japonicus from Zhejiang and elsewhere using near-infrared (NIR) spectroscopy combined with chemometrics. A total of 3657 Ophiopogon japonicus samples from five major production areas in China were analyzed by NIR
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This paper presents a method for the protected geographical indication discrimination of Ophiopogon japonicus from Zhejiang and elsewhere using near-infrared (NIR) spectroscopy combined with chemometrics. A total of 3657 Ophiopogon japonicus samples from five major production areas in China were analyzed by NIR spectroscopy, and divided into 2127 from Zhejiang and 1530 from other areas (‘non-Zhejiang’). Principal component analysis (PCA) was selected to screen outliers and eliminate them. Monte Carlo cross validation (MCCV) was introduced to divide the training set and test set according to a ratio of 3:7. The raw spectra were preprocessed by nine single and partial combination methods such as the standard normal variable (SNV) and derivative, and then modeled by partial least squares regression (PLSR), a support vector machine (SVM), and soft independent modeling of class analogies (SIMCA). The effects of different pretreatment and chemometrics methods on the model are discussed. The results showed that the three pattern recognition methods were effective in geographical origin tracing, and selecting the appropriate preprocessing method could improve the traceability accuracy. The accuracy of PLSR after the standard normal variable was better, with R2 reaching 0.9979, while that of the second derivative was the lowest with an R2 of 0.9656. After the SNV pretreatment, the accuracy of the training set and test set of SVM reached the highest values, which were 99.73% and 98.40%, respectively. The accuracy of SIMCA pretreated with SNV and MSC was the highest for the origin traceability of Ophiopogon japonicus, which could reach 100%. The distance between the two classification models of SIMCA-SNV and SIMCA-MSC is greater than 3, indicating that the SIMCA model has good performance.
Full article
(This article belongs to the Special Issue Applied Analytical Chemistry)
Open AccessArticle
Citrous Lime—A Functional Reductive Booster for Oil-Mediated Green Synthesis of Bioactive Silver Nanospheres for Healthcare Clothing Applications and Their Eco-Mapping with SDGs
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, , , , , and
Molecules 2023, 28(6), 2802; https://doi.org/10.3390/molecules28062802 (registering DOI) - 20 Mar 2023
Abstract
Silver nanoparticles (Ag-NPs) are most effective against pathogens and have widely been studied as antibacterial agents in commodity clothing, medical textile, and other hygiene products. However, prolonged utilization of silver and rapid mutation in bacterium stains has made them resistant to conventional silver
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Silver nanoparticles (Ag-NPs) are most effective against pathogens and have widely been studied as antibacterial agents in commodity clothing, medical textile, and other hygiene products. However, prolonged utilization of silver and rapid mutation in bacterium stains has made them resistant to conventional silver agents. On the other hand, strict compliance against excessive utilization of toxic reagents and the current sustainability drive is forcing material synthesis toward green routes with extended functionality. In this study, we proposed an unprecedented chemical-free green synthesis of bioactive Ag-NPs without the incorporation of any chemicals. Cinnamon essential oil (ECO) was used as a bio-reducing agent with and without the mediation of lime extract. A rapid reaction completion with better shape and size control was observed in the vicinity of lime extract when incorporated into the reaction medium. The interaction of natural metabolites and citrus compounds with nanoparticles was established using Fourier transform infrared spectroscopy (FTIR) and Raman spectroscopy. The application of as-prepared nanoparticles on textiles encompasses extended bioactivity to treated fabric with infused easy-care performance. To the best of our knowledge, this is the first reported instance of utilizing bioactive silver nanoparticles as a functional finish, both as an antimicrobial and as for easy care in the absolute absence of toxic chemicals. The easy-care performance of fabric treated with lime-mediated nanoparticles was found to be 141O, which is around 26% better than bare cotton without any significant loss in fabric strength. Furthermore, to enlighten the sustainability of the process, the development traits were mapped with the United Nations Sustainable Development Goals (SDGs), which show significant influence on SDGs 3, 8, 9, and 14. With the effective suspension of microorganisms, added functionality, and eco-mapping with SDGs with the chemical-free synthesis of nanoparticles, widespread utilization can be found in various healthcare and hygiene products along with the fulfillment of sustainability needs.
Full article
(This article belongs to the Special Issue Functional Nanomaterials in Green Chemistry)
Open AccessArticle
Theoretical and Anti-Klebsiella pneumoniae Evaluations of Substituted 2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide and Imidazopyridine Hydrazide Derivatives
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, , , , , and
Molecules 2023, 28(6), 2801; https://doi.org/10.3390/molecules28062801 (registering DOI) - 20 Mar 2023
Abstract
A series of multistep synthesis protocols was adopted to synthesize substituted imidazopyridines (IMPs) (SM-IMP-01 to SM-IMP-13, and DA-01-05). All substituted IMPs were then characterized using standard spectroscopic techniques such as 1H-NMR, 13C-NMR, elemental analyses, and mass spectrometry. Our both in vitro
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A series of multistep synthesis protocols was adopted to synthesize substituted imidazopyridines (IMPs) (SM-IMP-01 to SM-IMP-13, and DA-01-05). All substituted IMPs were then characterized using standard spectroscopic techniques such as 1H-NMR, 13C-NMR, elemental analyses, and mass spectrometry. Our both in vitro qualitative and quantitative results for antibacterial analysis, against Klebsiella pneumoniae ATCC 4352 and Bacillus subtilis ATCC 6051 suggested that all compounds essentially exhibited activity against selected strains of bacteria. Our DFT analyses suggested that the compounds of the SM-IMP-01–SM-IMP-13 series have HOMO/LUMO gaps within 4.43–4.69 eV, whereas the compounds of the DA-01–DA-05 series have smaller values of the HOMO/LUMO gaps, 3.24–4.17 eV. The lowest value of the global hardness and the highest value of the global softness, 2.215 and 0.226 eV, respectively, characterize the compound SM-IMP-02; thus, it is the most reactive compound in the imidazopyridine carboxamide series (except hydrazide series). This compound also depicted lesser MIC values against Klebsiella pneumoniae ATCC 4352 and Bacillus subtilis ATCC 6051 as 4.8 µg/mL, each. In terms of another series, hydrazide DA-05 depicted strong antimicrobial actions (MIC: 4.8 µg/mL against both bacterial strains) and also had the lowest energy gap (3.24 eV), higher softness (0.309 eV), and lesser hardness (1.62 eV). Overall, when we compare qualitative and quantitative antimicrobial results, it is been very clear that compounds with dibromo substitutions on imidazopyridine (IMP) rings would act as better antimicrobial agents than those with -H at the eighth position on the IMP ring. Furthermore, substituents of higher electronegativities would tend to enhance the biological activities of dibromo-IMP compounds. DFT properties were also well comparable to this trend and overall, we can say that the electronic behavior of compounds under investigation has key roles in their bioactivities.
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(This article belongs to the Special Issue Advances in Computational and Theoretical Chemistry)
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Investigating the Interaction of an Anticancer Nucleolipidic Ru(III) Complex with Human Serum Proteins: A Spectroscopic Study
by
, , , , and
Molecules 2023, 28(6), 2800; https://doi.org/10.3390/molecules28062800 (registering DOI) - 20 Mar 2023
Abstract
Ruthenium(III) complexes are very promising candidates as metal-based anticancer drugs, and several studies have supported the likely role of human serum proteins in the transport and selective delivery of Ru(III)-based compounds to tumor cells. Herein, the anticancer nanosystem composed of an amphiphilic nucleolipid
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Ruthenium(III) complexes are very promising candidates as metal-based anticancer drugs, and several studies have supported the likely role of human serum proteins in the transport and selective delivery of Ru(III)-based compounds to tumor cells. Herein, the anticancer nanosystem composed of an amphiphilic nucleolipid incorporating a Ru(III) complex, which we named DoHuRu, embedded into the biocompatible cationic lipid DOTAP, was investigated as to its interaction with two human serum proteins thought to be involved in the mechanism of action of Ru(III)-based anticancer drugs, i.e., human serum albumin (HSA) and human transferrin (hTf). This nanosystem was studied in comparison with the simple Ru(III) complex named AziRu, a low molecular weight metal complex previously designed as an analogue of NAMI-A, decorated with the same ruthenium ligands as DoHuRu but devoid of the nucleolipid scaffold and not inserted in liposomal formulations. For this study, different spectroscopic techniques, i.e., Fluorescence Spectroscopy and Circular Dichroism (CD), were exploited, showing that DoHuRu/DOTAP liposomes can interact with both serum proteins without affecting their secondary structures.
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(This article belongs to the Special Issue Metal-Based Drugs: Past, Present and Future)
Open AccessArticle
Comparing Condensed and Hydrolysable Tannins for Mechanical Foaming of Furanic Foams: Synthesis and Characterization
Molecules 2023, 28(6), 2799; https://doi.org/10.3390/molecules28062799 (registering DOI) - 20 Mar 2023
Abstract
This study examined the potential of hydrolysable tannin in comparison to condensed tannins for the production of furanic foams. The results indicate that chestnut tannin presents lower reactivity and requires a stronger acid for the polymerization. Additionally, foamability and density were found to
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This study examined the potential of hydrolysable tannin in comparison to condensed tannins for the production of furanic foams. The results indicate that chestnut tannin presents lower reactivity and requires a stronger acid for the polymerization. Additionally, foamability and density were found to be dependent on both surfactant concentration and tannin type, allowing lower densities for mimosa tannin and lower thermal conductivities for chestnut-based foams. Mimosa tannin was found to have the highest compression strength, followed by quebracho and chestnut, promising thermal conductivity of around 50 mW/m·K for 300 kg/m3 foams, which suggests that chestnut foams have the potential to performing highly when the density is reduced. Chemical analysis revealed that the methylene moieties of the furanics are non-specific and produces new covalent bonds with nucleophilic substrates: -OH groups and free-positions in the flavonoids. Overall, this study opens new perspectives for the application of hydrolysable tannins in polymer and material science.
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(This article belongs to the Special Issue Biological Activity of Phenolics and Polyphenols in Nature Products)
Open AccessReview
Ion-Imprinted Polymeric Materials for Selective Adsorption of Heavy Metal Ions from Aqueous Solution
by
, , , and
Molecules 2023, 28(6), 2798; https://doi.org/10.3390/molecules28062798 (registering DOI) - 20 Mar 2023
Abstract
The introduction of selective recognition sites toward certain heavy metal ions (HMIs) is a great challenge, which has a major role when the separation of species with similar physicochemical features is considered. In this context, ion-imprinted polymers (IIPs) developed based on the principle
[...] Read more.
The introduction of selective recognition sites toward certain heavy metal ions (HMIs) is a great challenge, which has a major role when the separation of species with similar physicochemical features is considered. In this context, ion-imprinted polymers (IIPs) developed based on the principle of molecular imprinting methodology, have emerged as an innovative solution. Recent advances in IIPs have shown that they exhibit higher selectivity coefficients than non-imprinted ones, which could support a large range of environmental applications starting from extraction and monitoring of HMIs to their detection and quantification. This review will emphasize the application of IIPs for selective removal of transition metal ions (including HMIs, precious metal ions, radionuclides, and rare earth metal ions) from aqueous solution by critically analyzing the most relevant literature studies from the last decade. In the first part of this review, the chemical components of IIPs, the main ion-imprinting technologies as well as the characterization methods used to evaluate the binding properties are briefly presented. In the second part, synthesis parameters, adsorption performance, and a descriptive analysis of solid phase extraction of heavy metal ions by various IIPs are provided.
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(This article belongs to the Special Issue Exclusive Review Papers in Green Chemistry)
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Efficacy of Two Moroccan Cistus Species Extracts against Acne Vulgaris: Phytochemical Profile, Antioxidant, Anti-Inflammatory and Antimicrobial Activities
by
, , , , , , , , and
Molecules 2023, 28(6), 2797; https://doi.org/10.3390/molecules28062797 - 20 Mar 2023
Abstract
Background: The genus Cistus L. (Cistaceae) includes several medicinal plants growing wild in the Moroccan area. Acne vulgaris (AV) is a chronic skin disorder treated with topical and systemic therapies that often lead to several side effects in addition to the development of
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Background: The genus Cistus L. (Cistaceae) includes several medicinal plants growing wild in the Moroccan area. Acne vulgaris (AV) is a chronic skin disorder treated with topical and systemic therapies that often lead to several side effects in addition to the development of antimicrobial resistance. Our study aimed to investigate the bioactivity of extracts of two Moroccan Cistus species, Cistus laurifolius L. and Cistus salviifolius L., in view of their use as potential coadjuvants in the treatment of mild acne vulgaris. Methods: Targeted phytochemical profiles obtained by HPLC-DAD and HPLC-ESI/MS analyses and biological activities ascertained by several antioxidants in vitro chemical and cell-based assays of the leaf extracts. Moreover, antimicrobial activity against Gram-positive and Gram-negative bacteria, and Candida albicans was evaluated. Results: Analyses revealed the presence of several polyphenols in the studied extracts, mainly flavonoids and tannins. Cistus laurifolius L. and Cistus salviifolius L. possessed good biological properties and all extracts showed antibacterial activity, particularly against Staphylococcus aureus, S. epidermidis, and Propionibacterium acnes, identified as the main acne-causing bacteria. Conclusion: The results suggest that examined extracts are promising agents worthy of further studies to develop coadjuvants/natural remedies for mild acne treatment.
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(This article belongs to the Special Issue Biological Activities of Traditional Medicinal Plants)
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Open AccessFeature PaperArticle
Synergistic Multisystem Photocatalytic Degradation of Anionic and Cationic Dyes Using Graphitic Phase Carbon Nitride
Molecules 2023, 28(6), 2796; https://doi.org/10.3390/molecules28062796 - 20 Mar 2023
Abstract
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Graphitic phase carbon nitride (g-C3N4) is a promising photocatalytic environmental material. For this study, the graphitic phase carbon nitride was prepared using a thermal polymerization method. The characteristic peaks, structures, and morphologies were determined using Fourier-transform infrared spectroscopy (FT-IR),
[...] Read more.
Graphitic phase carbon nitride (g-C3N4) is a promising photocatalytic environmental material. For this study, the graphitic phase carbon nitride was prepared using a thermal polymerization method. The characteristic peaks, structures, and morphologies were determined using Fourier-transform infrared spectroscopy (FT-IR), X-ray diffractometry (XRD), and scanning electron microscopy (SEM), respectively. Under the synergetic visible light catalysis of H2O2 and Na2S2O8, the degradation effects of g-C3N4 on the anionic dye methyl orange (MO) and the cationic dye rhodamine b (Rhb) were investigated. The effects of adding different volumes of H2O2 and Na2S2O8 were likewise tested. The results showed that the above two synergistic systems increased the degradation rates of MO and Rhb by 2.5 and 3.5 times, respectively, compared with pure g-C3N4, and that the degradation rates of both MO and Rhb reached 100% within 120 min and 90 min, respectively, in accordance with the primary reaction kinetics. When H2O2 and Na2S2O8 were added dropwise at 10 mL each, the degradation rates of MO and Rhb were 82.22% and 99.81%, respectively, after 30 min of open light. The results of experiments upon both zeta potential and radical quenching showed that ·OH and ·O2− were the main active radicals for dye degradation in our synergistic system. In addition, stability tests showed that the photocatalysts in the synergistic system still had good reusability. Therefore, the use of a synergistic system can effectively reduce the photogenerated electron-hole pair complexation rate, representing a significant improvement in both photocatalytic degradation and for stability levels.
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