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, 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 14.6 days after submission; acceptance to publication is undertaken in 2.7 days (median values for papers published in this journal in the second half of 2023).
- 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:
4.6 (2022);
5-Year Impact Factor:
4.9 (2022)
Latest Articles
Synthesis of [11C]BIIB104, an α-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic-Acid-Positive Allosteric Modulator, and Evaluation of the Bio-Distribution in Non-Human Primate Brains Using Positron Emission Tomography
Molecules 2024, 29(2), 427; https://doi.org/10.3390/molecules29020427 - 15 Jan 2024
Abstract
The aim of this study was to measure the brain penetrance and kinetics of BIIB104, a first-in-class AMPA receptor potentiator developed for cognitive impairment associated with schizophrenia. It was recently halted in phase 2 clinical development, and there are a lack of tools
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The aim of this study was to measure the brain penetrance and kinetics of BIIB104, a first-in-class AMPA receptor potentiator developed for cognitive impairment associated with schizophrenia. It was recently halted in phase 2 clinical development, and there are a lack of tools to directly measure AMPA receptor engagement. To achieve this, the drug candidate was radiolabeled with carbon-11, and its brain penetrance and kinetics were measured in non-human primates via dynamic PET scans. Radiolabeling was achieved through a three-step nucleophilic [11C]cyanation reaction in one pot, resulting in the high radioactivity and radiochemical purity (>99%) of [11C]BIIB104. The study found that [11C]BIIB104 entered the non-human primate brains at 4–5% ID at peak, with a homogeneous distribution. However, a mild regional heterogeneity was observed in the thalamus. The lack of conclusive evidence for a change in regional values after BIIB104 dosing suggests that any specific binding component of BIIB104 is negligible compared to the free and non-specific components in the living brain. Overall, the study demonstrated high brain uptake with minor variability in [11C]BIIB104 distribution across various brain regions, its kinetics were consistent with those of passive diffusion, and the dominating components were the free concentration and non-specific binding. This information is valuable for understanding the potential effects and mechanisms of BIIB104 in the brain.
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(This article belongs to the Special Issue Advance in Radiochemistry)
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Ligand-Based Design of Novel Quinoline Derivatives as Potential Anticancer Agents: An In-Silico Virtual Screening Approach
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, , , , , , and
Molecules 2024, 29(2), 426; https://doi.org/10.3390/molecules29020426 - 15 Jan 2024
Abstract
In this study, using the Comparative Molecular Field Analysis (CoMFA) approach, the structure-activity relationship of 33 small quinoline-based compounds with biological anti-gastric cancer activity in vitro was analyzed in 3D space. Once the 3D geometric and energy structure of the target chemical library
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In this study, using the Comparative Molecular Field Analysis (CoMFA) approach, the structure-activity relationship of 33 small quinoline-based compounds with biological anti-gastric cancer activity in vitro was analyzed in 3D space. Once the 3D geometric and energy structure of the target chemical library has been optimized and their steric and electrostatic molecular field descriptions computed, the ideal 3D-QSAR model is generated and matched using the Partial Least Squares regression (PLS) algorithm. The accuracy, statistical precision, and predictive power of the developed 3D-QSAR model were confirmed by a range of internal and external validations, which were interpreted by robust correlation coefficients (; ; ). After carefully analyzing the contour maps produced by the trained 3D-QSAR model, it was discovered that certain structural characteristics are beneficial for enhancing the anti-gastric cancer properties of Quinoline derivatives. Based on this information, a total of five new quinoline compounds were developed, with their biological activity improved and their drug-like bioavailability measured using POM calculations. To further explore the potential of these compounds, molecular docking and molecular dynamics simulations were performed in an aqueous environment for 100 nanoseconds, specifically targeting serine/threonine protein kinase. Overall, the new findings of this study can serve as a starting point for further experiments with a view to the identification and design of a potential next-generation drug for target therapy against cancer.
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(This article belongs to the Special Issue In Silico Methods Applied in Drug and Pesticide Discovery)
Open AccessArticle
Naphthoquinone Derivatives from Angustimassarina populi CF-097565 Display Anti-Tumour Activity in 3D Cultures of Breast Cancer Cells
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, , , , , , and
Molecules 2024, 29(2), 425; https://doi.org/10.3390/molecules29020425 - 15 Jan 2024
Abstract
Cancer is one of the leading causes of death worldwide, with breast cancer being the second cause of cancer-related mortality among women. Natural Products (NPs) are one of the main sources for drug discovery. During a screening campaign focused on the identification of
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Cancer is one of the leading causes of death worldwide, with breast cancer being the second cause of cancer-related mortality among women. Natural Products (NPs) are one of the main sources for drug discovery. During a screening campaign focused on the identification of extracts from Fundación MEDINA’s library inhibiting the proliferation of cancer cell lines, a significant bioactivity was observed in extracts from cultures of the fungus Angustimassarina populi CF-097565. Bioassay-guided fractionation of this extract led to the identification and isolation of herbarin (1), 1-hydroxydehydroherbarin (4) plus other three naphthoquinone derivatives of which 3 and 5 are new natural products and 2 is herein described from a natural source for the first time. Four of these compounds (1, 3, 4 and 5) confirmed a specific cytotoxic effect against the human breast cancer cell line MCF-7. To evaluate the therapeutic potential of the compounds isolated, their efficacy was validated in 3D cultures, a cancer model of higher functionality. Additionally, an in-depth study was carried out to test the effect of the compounds in terms of cell mortality, sphere disaggregation, shrinkage, and morphology. The cell profile of the compounds was also compared to that of known cytotoxic compounds with the aim to distinguish the drug mode of action (MoA). The profiles of 1, 3 and 4 showed more biosimilarity between them, different to 5, and even more different to other known cytotoxic agents, suggesting an alternative MoA responsible for their cytotoxicity in 3D cultures.
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(This article belongs to the Special Issue Advances in Natural Products and Their Biological Activities)
Open AccessArticle
Three-Dimensional Hydrogen-Bonded Porous Metal-Organic Framework for Natural Gas Separation with High Selectivity
Molecules 2024, 29(2), 424; https://doi.org/10.3390/molecules29020424 (registering DOI) - 15 Jan 2024
Abstract
A 3D hydrogen-bonded metal-organic framework, [Cu(apc)2]n (TJU-Dan-5, Hapc = 2-aminopyrimidine-5-carboxylic acid), was synthesized via a solvothermal reaction. The activated TJU-Dan-5 with permanent porosity exhibits a moderate uptake of 1.52 wt% of hydrogen gas at 77 K. The appropriate
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A 3D hydrogen-bonded metal-organic framework, [Cu(apc)2]n (TJU-Dan-5, Hapc = 2-aminopyrimidine-5-carboxylic acid), was synthesized via a solvothermal reaction. The activated TJU-Dan-5 with permanent porosity exhibits a moderate uptake of 1.52 wt% of hydrogen gas at 77 K. The appropriate BET surface areas and decoration of the internal polar pore surfaces with groups that form extensive hydrogen bonds offer a more favorable environment for selective C2H6 adsorption, with a predicted selectivity for C2H6/CH4 of around 101 in C2H6/CH4 (5:95, v/v) mixtures at 273 K under 100 kPa. The molecular model calculation demonstrates a C–H···π interaction and a van der Waals host–guest interaction of C2H6 with the pore walls. This work provides a strategy for the construction of 3D hydrogen-bonded MOFs, which may have great potential in the purification of natural gas.
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(This article belongs to the Section Inorganic Chemistry)
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CYP1-Activation and Anticancer Properties of Synthetic Methoxylated Resveratrol Analogues
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, , , , , , and
Molecules 2024, 29(2), 423; https://doi.org/10.3390/molecules29020423 - 15 Jan 2024
Abstract
Naturally occurring stilbenoids, such as the (E)-stilbenoid resveratrol and the (Z)-stilbenoid combretastatin A4, have been considered as promising lead compounds for the development of anticancer drugs. The antitumour properties of stilbenoids are known to be modulated by cytochrome P450
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Naturally occurring stilbenoids, such as the (E)-stilbenoid resveratrol and the (Z)-stilbenoid combretastatin A4, have been considered as promising lead compounds for the development of anticancer drugs. The antitumour properties of stilbenoids are known to be modulated by cytochrome P450 enzymes CYP1A1 and CYP1B1, which contribute to extrahepatic phase I xenobiotic and drug metabolism. Thirty-four methyl ether analogues of resveratrol were synthesised, and their anticancer properties were assessed, using the MTT cell proliferation assay on a panel of human breast cell lines. Breast tumour cell lines that express CYP1 were significantly more strongly affected by the resveratrol analogues than the cell lines that did not have CYP1 activity. Metabolism studies using isolated CYP1 enzymes provided further evidence that (E)-stilbenoids can be substrates for these enzymes. Structures of metabolic products were confirmed by comparison with synthetic standards and LC-MS co-elution studies. The most promising stilbenoid was (E)-4,3′,4′,5′-tetramethoxystilbene (DMU212). The compound itself showed low to moderate cytotoxicity, but upon CYP1-catalysed dealkylation, some highly cytotoxic metabolites were formed. Thus, DMU212 selectively affects proliferation of cells that express CYP1 enzymes.
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(This article belongs to the Section Medicinal Chemistry)
Open AccessArticle
Effects of Medium Additives on the Mycelial Growth and Polysaccharide Biosynthesis in Submerged Culture of Bjerkandera fumosa
Molecules 2024, 29(2), 422; https://doi.org/10.3390/molecules29020422 - 15 Jan 2024
Abstract
Medium additives have been shown to affect the synthesis of active products in fungi. This study investigated the effects of corn stalk, poplar sawdust, Tween-80, and oleic acid on mycelial biomass and physicochemical properties, as well as the bioactivity of polysaccharides, including exopolysaccharides
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Medium additives have been shown to affect the synthesis of active products in fungi. This study investigated the effects of corn stalk, poplar sawdust, Tween-80, and oleic acid on mycelial biomass and physicochemical properties, as well as the bioactivity of polysaccharides, including exopolysaccharides (EPS) and intracellular polysaccharides (IPS), in the submerged culture of Bjerkandera fumosa. Results showed that the addition of corn stalk or poplar sawdust increased the production of EPS but decreased the production of IPS; Tween-80 had less effect on the production of EPS and IPS; and oleic acid stimulated polysaccharide production significantly. Polysaccharide property analysis showed that the addition of corn stalk or poplar sawdust promoted the production of high-molecular-weight components in polysaccharides and changed the monosaccharide composition of polysaccharides, as well as increased the mannose, glucuronic acid, and xylose contents of IPS. Tween-80 and oleic acid also changed the molecular weight distribution of polysaccharides but only slightly affected the composition of monosaccharides. The bioactivity assay indicated that the polysaccharides obtained by adding corn stalk possessed high hydroxyl radical scavenging and antitumor activities. The effect of poplar sawdust was slightly weaker than that of corn stalk. EPS and IPS obtained from a culture with Tween-80 and oleic acid possessed low antioxidant activity. Moreover, their antitumor activity was improved and lost, respectively. The results obtained in this work are useful for improving the understanding of the optimization and regulation of bioactive polysaccharide production in the submerged culture of B. fumosa.
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(This article belongs to the Section Chemical Biology)
Open AccessReview
Trollius chinensis Bunge: A Comprehensive Review of Research on Botany, Materia Medica, Ethnopharmacological Use, Phytochemistry, Pharmacology, and Quality Control
Molecules 2024, 29(2), 421; https://doi.org/10.3390/molecules29020421 - 15 Jan 2024
Abstract
Trollius chinensis Bunge, a perennial herb belonging to the Ranunculaceae family, has been extensively used in traditional Chinese medicine. Documented in the Supplements to the Compendium of Materia Medica, its medicinal properties encompass a spectrum of applications, including heat clearance, detoxification, alleviation of
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Trollius chinensis Bunge, a perennial herb belonging to the Ranunculaceae family, has been extensively used in traditional Chinese medicine. Documented in the Supplements to the Compendium of Materia Medica, its medicinal properties encompass a spectrum of applications, including heat clearance, detoxification, alleviation of oral/throat sores, earaches, eye pain, cold-induced fever, and vision improvement. Furthermore, T. chinensis is used in clinical settings to treat upper respiratory infections, pharyngitis, tonsillitis, esoenteritis, canker, bronchitis, etc. It is mainly used to treat inflammation, such as inflammation of the upper respiratory tract and nasal mucosa. This comprehensive review explores the evolving scientific understanding of T. chinensis, covering facets of botany, materia medica, ethnopharmacological use, phytochemistry, pharmacology, and quality control. In particular, the chemical constituents and pharmacological research are reviewed. Polyphenols, mainly flavonoids and phenolic acids, are highly abundant among T. chinensis and are responsible for antiviral, antimicrobial, and antioxidant activities. The flower additionally harbors trace amounts of volatile oil, polysaccharides, and other bioactive compounds. The active ingredients of the flower have fewer side effects, and it is used in children because of its minimal side effects, which has great research potential. These findings validate the traditional uses of T. chinensis and lay the groundwork for further scientific exploration. The sources utilized in this study encompass Web of Science, Pubmed, CNKI site, classic monographs, Chinese Pharmacopoeia, Chinese Medicine Dictionary, and doctoral and master’s theses.
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(This article belongs to the Collection Herbal Medicine Research)
Open AccessArticle
Urchin-like Ce(HCOO)3 Synthesized by a Microwave-Assisted Method and Its Application in an Asymmetric Supercapacitor
Molecules 2024, 29(2), 420; https://doi.org/10.3390/molecules29020420 - 15 Jan 2024
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In this work, a series of urchin-like Ce(HCOO)3 nanoclusters were synthesized via a facile and scalable microwave-assisted method by varying the irradiation time, and the structure–property relationship was investigated. The optimization of the reaction time was performed based on structural characterizations and
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In this work, a series of urchin-like Ce(HCOO)3 nanoclusters were synthesized via a facile and scalable microwave-assisted method by varying the irradiation time, and the structure–property relationship was investigated. The optimization of the reaction time was performed based on structural characterizations and electrochemical performances, and the Ce(HCOO)3-210 s sample shows a specific capacitance as high as 132 F g−1 at a current density of 1 A g−1. This is due to the optimal mesoporous hierarchical structure and crystallinity that are beneficial to its conductivity, offering abundant Ce3+/Ce4+ active sites and facilitating the transportation of electrolyte ions. Moreover, an asymmetric supercapacitor based on Ce(HCOO)3//AC was fabricated, which delivers a maximum energy density of 14.78 Wh kg−1 and a considerably high power density of 15,168 W kg−1. After 10,000 continuous charge–discharge cycles at 3 A g−1, the ASC device retains 81.3% of its initial specific capacitance. The excellent comprehensive electrochemical performance of this urchin-like Ce(HCOO)3 offers significant promise for practical supercapacitor applications.
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6-Shogaol Ameliorates Liver Inflammation and Fibrosis in Mice on a Methionine- and Choline-Deficient Diet by Inhibiting Oxidative Stress, Cell Death, and Endoplasmic Reticulum Stress
Molecules 2024, 29(2), 419; https://doi.org/10.3390/molecules29020419 - 15 Jan 2024
Abstract
Non-alcoholic steatohepatitis (NASH) is becoming an increasingly serious global health threat, distinguished by hepatic lipid accumulation, inflammation, and fibrosis. There is a lack of approved pharmaceutical interventions for this disease, highlighting the urgent need for effective treatment. This study explores the hepatoprotective potential
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Non-alcoholic steatohepatitis (NASH) is becoming an increasingly serious global health threat, distinguished by hepatic lipid accumulation, inflammation, and fibrosis. There is a lack of approved pharmaceutical interventions for this disease, highlighting the urgent need for effective treatment. This study explores the hepatoprotective potential of 6-shogaol, a natural compound derived from ginger, in a methionine- and choline-deficient (MCD) dietary mouse model of NASH. Male C57BL/6J mice were subjected to the MCD diet for 4 weeks to induce NASH, with concurrent intraperitoneal administration of 6-shogaol (20 mg/kg) three times a week. While 6-shogaol did not impact body weight, liver weight, or hepatic lipid accumulation, it effectively mitigated liver injury, inflammation, and fibrosis in MCD diet-fed mice. Mechanistically, 6-shogaol inhibited lipid and DNA oxidation, restored hepatic glutathione levels, and regulated the expression of pro-oxidant and antioxidant enzymes. Furthermore, 6-shogaol inhibited apoptosis and necroptosis, as indicated by a decrease in TUNEL-stained cells and downregulation of apoptosis- and necroptosis-associated proteins. Additionally, 6-shogaol alleviated endoplasmic reticulum (ER) stress, as demonstrated by decreased expression of molecules associated with unfolded protein response pathways. These findings underscore the potential of 6-shogaol as a therapeutic intervention for NASH by targeting pathways related to oxidative stress, cell death, and ER stress.
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(This article belongs to the Special Issue Anticancer, Antioxidant, and Anti-inflammatory Activities of Natural Products)
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Process Optimization and Equilibrium, Thermodynamic, and Kinetic Modeling of Toxic Congo Red Dye Adsorption from Aqueous Solutions Using a Copper Ferrite Nanocomposite Adsorbent
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, , , , , , and
Molecules 2024, 29(2), 418; https://doi.org/10.3390/molecules29020418 - 15 Jan 2024
Abstract
In the present investigation of copper ferrite, a CuFe2O4 nanocomposite adsorbent was synthesized using the sol–gel method, and its relevance in the adsorptive elimination of the toxic Congo red (CR) aqueous phase was examined. A variety of structural methods were
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In the present investigation of copper ferrite, a CuFe2O4 nanocomposite adsorbent was synthesized using the sol–gel method, and its relevance in the adsorptive elimination of the toxic Congo red (CR) aqueous phase was examined. A variety of structural methods were used to analyze the CuFe2O4 nanocomposite; the as-synthesized nanocomposite had agglomerated clusters with a porous, irregular, rough surface that could be seen using FE-SEM, and it also contained carbon (23.47%), oxygen (44.31%), copper (10.21%), and iron (22.01%) in its elemental composition by weight. Experiments were designed to achieve the most optimized system through the utilization of a central composite design (CCD). The highest uptake of CR dye at equilibrium occurred when the initial pH value was 5.5, the adsorbate concentration was 125 mg/L, and the adsorbent dosage was 3.5 g/L. Kinetic studies were conducted, and they showed that the adsorption process followed a pseudo-second-order (PSO) model (regression coefficient, R2 = 0.9998), suggesting a chemisorption mechanism, and the overall reaction rate was governed by both the film and pore diffusion of adsorbate molecules. The process through which dye molecules were taken up onto the particle surface revealed interactions involving electrostatic forces, hydrogen bonding, and pore filling. According to isotherm studies, the equilibrium data exhibited strong agreement with the Langmuir model (R2 = 0.9989), demonstrating a maximum monolayer adsorption capacity (qmax) of 64.72 mg/g at pH 6 and 302 K. Considering the obtained negative ΔG and positive ΔHads and ΔSads values across all tested temperatures in the thermodynamic investigations, it was confirmed that the adsorption process was characterized as endothermic, spontaneous, and feasible, with an increased level of randomness. The CuFe2O4 adsorbent developed in this study is anticipated to find extensive application in effluent treatment, owing to its excellent reusability and remarkable capability to effectively remove CR in comparison to other adsorbents.
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(This article belongs to the Special Issue Adsorbent Material for Water Treatment)
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Phomopsterone B Alleviates Liver Fibrosis through mTOR-Mediated Autophagy and Apoptosis Pathway
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, , , , , , , , and
Molecules 2024, 29(2), 417; https://doi.org/10.3390/molecules29020417 - 15 Jan 2024
Abstract
Liver fibrosis is the initial pathological process of many chronic liver diseases. Targeting hepatic stellate cell (HSC) activation is an available strategy for the therapy of liver fibrosis. We aimed to explore the anti-liver fibrosis activity and potential mechanism of phomopsterone B (PB)
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Liver fibrosis is the initial pathological process of many chronic liver diseases. Targeting hepatic stellate cell (HSC) activation is an available strategy for the therapy of liver fibrosis. We aimed to explore the anti-liver fibrosis activity and potential mechanism of phomopsterone B (PB) in human HSCs. The results showed that PB effectively attenuated the proliferation of TGF-β1-stimulated LX-2 cells in a concentration-dependent manner at doses of 1, 2, and 4 μM. Quantitative real-time PCR and Western blot assays displayed that PB significantly reduced the expression levels of α-SMA and collagen I/III. AO/EB and Hoechst33342 staining and flow cytometry assays exhibited that PB promoted the cells’ apoptosis. Meanwhile, PB diminished the number of autophagic vesicles and vacuolated structures, and the LC3B fluorescent spots indicated that PB could effectively inhibit the accretion of autophagosomes in LX-2 cells. Moreover, rapamycin and MHY1485 were utilized to further investigate the effect of mTOR in autophagy and apoptosis. The results demonstrated that PB regulated autophagy and apoptosis via the mTOR-dependent pathway in LX-2 cells. In summary, this is the first evidence that PB effectively alleviates liver fibrosis in TGF-β1-stimulated LX-2 cells, and PB may be a promising candidate for the prevention of liver fibrosis.
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(This article belongs to the Section Natural Products Chemistry)
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Microwave-Promoted Total Synthesis of Puniceloid D for Modulating the Liver X Receptor
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, , , , and
Molecules 2024, 29(2), 416; https://doi.org/10.3390/molecules29020416 - 15 Jan 2024
Abstract
A growing global health concern is metabolic syndrome, which is defined by low HDL, diabetes, hypertension, and abdominal obesity. Nuclear receptors are attractive targets for treatment of diseases associated with metabolic syndrome. Liver X receptors (LXRs) have become one of the most significant
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A growing global health concern is metabolic syndrome, which is defined by low HDL, diabetes, hypertension, and abdominal obesity. Nuclear receptors are attractive targets for treatment of diseases associated with metabolic syndrome. Liver X receptors (LXRs) have become one of the most significant pharmacological targets among nuclear receptors. Multiple research studies emphasize the essential function of the liver X receptor (LXR) in the pathophysiology of metabolic syndrome. Puniceloid D, among natural products, demonstrated promising effects on LXRα. However, attempts at the total synthesis of natural products were faced with challenges, including long synthetic steps and low yields, requiring a more efficient approach. In this study, for the first time, we successfully synthesized puniceloid D through a seven-step process and conducted docking studies to gain a comprehensive understanding of the interactions involved in the binding of puniceloid D to LXR within different heterodimeric contexts. Our understanding of the pathophysiology of metabolic syndrome could be improved by these findings, which might assist with the development of novel treatment strategies.
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(This article belongs to the Special Issue Natural Products and Their Derivatives: Synthesis, Structural Modification, and Biological Activity)
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Open AccessArticle
A Synthetic Pathway for the Production of Benzylsuccinate in Escherichia coli
Molecules 2024, 29(2), 415; https://doi.org/10.3390/molecules29020415 - 15 Jan 2024
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(R)-Benzylsuccinate is generated in anaerobic toluene degradation by the radical addition of toluene to fumarate and further degraded to benzoyl-CoA by a β-oxidation pathway. Using metabolic modules for benzoate transport and activation to benzoyl-CoA and the enzymes of benzylsuccinate β-oxidation, we
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(R)-Benzylsuccinate is generated in anaerobic toluene degradation by the radical addition of toluene to fumarate and further degraded to benzoyl-CoA by a β-oxidation pathway. Using metabolic modules for benzoate transport and activation to benzoyl-CoA and the enzymes of benzylsuccinate β-oxidation, we established an artificial pathway for benzylsuccinate production in Escherichia coli, which is based on its degradation pathway running in reverse. Benzoate is supplied to the medium but needs to be converted to benzoyl-CoA by an uptake transporter and a benzoate-CoA ligase or CoA-transferase. In contrast, the second substrate succinate is endogenously produced from glucose under anaerobic conditions, and the constructed pathway includes a succinyl-CoA:benzylsuccinate CoA-transferase that activates it to the CoA-thioester. We present first evidence for the feasibility of this pathway and explore product yields under different growth conditions. Compared to aerobic cultures, the product yield increased more than 1000-fold in anaerobic glucose-fermenting cultures and showed further improvement under fumarate-respiring conditions. An important bottleneck to overcome appears to be product excretion, based on much higher recorded intracellular concentrations of benzylsuccinate, compared to those excreted. While no export system is known for benzylsuccinate, we observed an increased product yield after adding an unspecific mechanosensitive channel to the constructed pathway.
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Bimetallic bis-Aroyldihydrazone-Isatin Complexes of High O=V(IV) and Low Cu(II) Valent Ions as Effective Biological Reagents for Antimicrobial and Anticancer Assays
Molecules 2024, 29(2), 414; https://doi.org/10.3390/molecules29020414 - 15 Jan 2024
Abstract
Due to the versatile bioreactivity of aroyldihydrazone complexes as cost-effective alternatives with different transition metals, two novel bimetallic homo-complexes (VOLph and CuLph) were prepared via the coordination of a terephthalic dihydrazone diisatin ligand (H2Lph) with VO2+ and Cu2+ ions,
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Due to the versatile bioreactivity of aroyldihydrazone complexes as cost-effective alternatives with different transition metals, two novel bimetallic homo-complexes (VOLph and CuLph) were prepared via the coordination of a terephthalic dihydrazone diisatin ligand (H2Lph) with VO2+ and Cu2+ ions, respectively. The structure elucidation was confirmed by alternative spectral methods. Biologically, the H2Lph ligand and its MLph complexes (M2+ = VO2+ or Cu2+) were investigated as antimicrobial and anticancer agents. Their biochemical activities towards ctDNA (calf thymus DNA) were estimated using measurable titration viscometrically and spectrophotometrically, as well as the gel electrophoresis technique. The growth inhibition of both VOLph and CuLph complexes against microbial and cancer cells was measured, and the inhibition action, MIC, and IC50 were compared to the inhibition action of the free H2Lph ligand. Both VOLph and CuLph showed remarkable interactive binding with ctDNA compared to the free ligand H2Lph, based on Kb = 16.31, 16.04 and 12.41 × 107 mol−1 dm3 and = 47.11, −46.89, and −44.05 kJ mol−1 for VOLph, CuLph, and H2Lph, respectively, due to the central metal ion (VIVO and CuII ions). VOLph (with a higher oxidation state of the V4+ ion and oxo-ligand) exhibited enhanced interaction with the ctDNA molecule compared to CuLph, demonstrating the role and type of the central metal ion within the performed electronegative and electrophilic characters.
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(This article belongs to the Section Inorganic Chemistry)
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Portable Mid-Infrared Spectroscopy Combined with Chemometrics to Diagnose Fibromyalgia and Other Rheumatologic Syndromes Using Rapid Volumetric Absorptive Microsampling
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Molecules 2024, 29(2), 413; https://doi.org/10.3390/molecules29020413 - 15 Jan 2024
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The diagnostic criteria for fibromyalgia (FM) have relied heavily on subjective reports of experienced symptoms coupled with examination-based evidence of diffuse tenderness due to the lack of reliable biomarkers. Rheumatic disorders that are common causes of chronic pain such as rheumatoid arthritis, systemic
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The diagnostic criteria for fibromyalgia (FM) have relied heavily on subjective reports of experienced symptoms coupled with examination-based evidence of diffuse tenderness due to the lack of reliable biomarkers. Rheumatic disorders that are common causes of chronic pain such as rheumatoid arthritis, systemic lupus erythematosus, osteoarthritis, and chronic low back pain are frequently found to be comorbid with FM. As a result, this can make the diagnosis of FM more challenging. We aim to develop a reliable classification algorithm using unique spectral profiles of portable FT-MIR that can be used as a real-time point-of-care device for the screening of FM. A novel volumetric absorptive microsampling (VAMS) technique ensured sample volume accuracies and minimized the variation introduced due to hematocrit-based bias. Blood samples from 337 subjects with different disorders (179 FM, 158 non-FM) collected with VAMS were analyzed. A semi-permeable membrane filtration approach was used to extract the blood samples, and spectral data were collected using a portable FT-MIR spectrometer. The OPLS-DA algorithm enabled the classification of the spectra into their corresponding classes with 84% accuracy, 83% sensitivity, and 85% specificity. The OPLS-DA regression plot indicated that spectral regions associated with amide bands and amino acids were responsible for discrimination patterns and can be potentially used as spectral biomarkers to differentiate FM and other rheumatic diseases.
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A Statistical Physics Approach to Understanding the Adsorption of Methylene Blue onto Cobalt Oxide Nanoparticles
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, , , , , , , , , , , , and
Molecules 2024, 29(2), 412; https://doi.org/10.3390/molecules29020412 - 15 Jan 2024
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The production of cobalt oxide nanoparticles and their use in the adsorption of methylene blue (MB) from solution is described in the paper. The X-ray diffraction patterns show that the synthesized cobalt oxide nanoparticles have a crystalline cubic structure. The study of the
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The production of cobalt oxide nanoparticles and their use in the adsorption of methylene blue (MB) from solution is described in the paper. The X-ray diffraction patterns show that the synthesized cobalt oxide nanoparticles have a crystalline cubic structure. The study of the adsorption of methylene blue onto the cobalt oxide nanoparticles involved determining the contact time and initial concentration of the adsorption of MB on the adsorbent. The kinetics of adsorption were analyzed using two kinetic models (pseudo-first order and pseudo-second order), and the pseudo-second-order model was found to be the most appropriate for describing the behavior of the adsorption. This study indicates that the MLTS (monolayer with the same number of molecules per site) model is the most suitable model for describing methylene blue/cobalt oxide systems, and the parameter values help to further understand the adsorption process with the steric parameters. Indicating that methylene blue is horizontally adsorbed onto the surface of the cobalt oxide, which is bonded to two different receptor sites. Regarding the temperature effect, it was found that the adsorption capacity increased, with the experimental value ranging from 313.7 to 405.3 mg g−1, while the MLTS predicted 313.32 and 408.16 mg g−1. From the thermodynamic functions, high entropy was found around 280 mg L−1 concentration. For all concentrations and temperatures examined, the Gibbs free energy and enthalpy of adsorption were found to be negative and positive, respectively, suggesting that the system is spontaneous and endothermic. According to this study’s findings, methylene blue adsorption onto cobalt oxide nanoparticles happens via the creation of a monolayer, in which the same amount of molecules are adsorbed at two distinct locations. The findings shed light on the methylene blue adsorption process onto cobalt oxide nanoparticles, which have a variety of uses, including the remediation of wastewater.
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Open AccessReview
Decoding Cosmetic Complexities: A Comprehensive Guide to Matrix Composition and Pretreatment Technology
Molecules 2024, 29(2), 411; https://doi.org/10.3390/molecules29020411 - 15 Jan 2024
Abstract
Despite advancements in analytical technologies, the complex nature of cosmetic matrices, coupled with the presence of diverse and trace unauthorized additives, hinders the application of these technologies in cosmetics analysis. This not only impedes effective regulation of cosmetics but also leads to the
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Despite advancements in analytical technologies, the complex nature of cosmetic matrices, coupled with the presence of diverse and trace unauthorized additives, hinders the application of these technologies in cosmetics analysis. This not only impedes effective regulation of cosmetics but also leads to the continual infiltration of illegal products into the market, posing serious health risks to consumers. The establishment of cosmetic regulations is often based on extensive scientific experiments, resulting in a certain degree of latency. Therefore, timely advancement in laboratory research is crucial to ensure the timely update and adaptability of regulations. A comprehensive understanding of the composition of cosmetic matrices and their pretreatment technologies is vital for enhancing the efficiency and accuracy of cosmetic detection. Drawing upon the China National Medical Products Administration’s 2021 Cosmetic Classification Rules and Classification Catalogue, we streamline the wide array of cosmetics into four principal categories based on the following compositions: emulsified, liquid, powdered, and wax-based cosmetics. In this review, the characteristics, compositional elements, and physicochemical properties inherent to each category, as well as an extensive overview of the evolution of pretreatment methods for different categories, will be explored. Our objective is to provide a clear and comprehensive guide, equipping researchers with profound insights into the core compositions and pretreatment methods of cosmetics, which will in turn advance cosmetic analysis and improve detection and regulatory approaches in the industry.
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(This article belongs to the Special Issue Last Advances in Cosmetics and Personal Care Products Analysis, 2nd Edition)
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Open AccessReview
The Neurotherapeutic Arsenal in Cannabis sativa: Insights into Anti-Neuroinflammatory and Neuroprotective Activity and Potential Entourage Effects
by
, , , , , and
Molecules 2024, 29(2), 410; https://doi.org/10.3390/molecules29020410 - 15 Jan 2024
Abstract
Cannabis, renowned for its historical medicinal use, harbours various bioactive compounds—cannabinoids, terpenes, and flavonoids. While major cannabinoids like delta-9-tetrahydrocannabinol (THC) and cannabidiol (CBD) have received extensive scrutiny for their pharmacological properties, emerging evidence underscores the collaborative interactions among these constituents, suggesting a collective
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Cannabis, renowned for its historical medicinal use, harbours various bioactive compounds—cannabinoids, terpenes, and flavonoids. While major cannabinoids like delta-9-tetrahydrocannabinol (THC) and cannabidiol (CBD) have received extensive scrutiny for their pharmacological properties, emerging evidence underscores the collaborative interactions among these constituents, suggesting a collective therapeutic potential. This comprehensive review explores the intricate relationships and synergies between cannabinoids, terpenes, and flavonoids in cannabis. Cannabinoids, pivotal in cannabis’s bioactivity, exhibit well-documented analgesic, anti-inflammatory, and neuroprotective effects. Terpenes, aromatic compounds imbuing distinct flavours, not only contribute to cannabis’s sensory profile but also modulate cannabinoid effects through diverse molecular mechanisms. Flavonoids, another cannabis component, demonstrate anti-inflammatory, antioxidant, and neuroprotective properties, particularly relevant to neuroinflammation. The entourage hypothesis posits that combined cannabinoid, terpene, and flavonoid action yields synergistic or additive effects, surpassing individual compound efficacy. Recognizing the nuanced interactions is crucial for unravelling cannabis’s complete therapeutic potential. Tailoring treatments based on the holistic composition of cannabis strains allows optimization of therapeutic outcomes while minimizing potential side effects. This review underscores the imperative to delve into the intricate roles of cannabinoids, terpenes, and flavonoids, offering promising prospects for innovative therapeutic interventions and advocating continued research to unlock cannabis’s full therapeutic potential within the realm of natural plant-based medicine.
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(This article belongs to the Special Issue Anti-inflammatory Natural Compounds)
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Design, Synthesis, and Antitumor Activity Evaluation of Artemisinin Bivalent Ligands
by
, , , , , , , and
Molecules 2024, 29(2), 409; https://doi.org/10.3390/molecules29020409 - 15 Jan 2024
Abstract
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Five artemisinin bivalent ligands molecules 4a–4e were designed, synthesized, and confirmed by 1H NMR, 13C NMR, and low-resolution mass spectrometry, and the bioactivities of the target compounds were investigated against four human tumor cell lines in vitro, including BGC-823,
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Five artemisinin bivalent ligands molecules 4a–4e were designed, synthesized, and confirmed by 1H NMR, 13C NMR, and low-resolution mass spectrometry, and the bioactivities of the target compounds were investigated against four human tumor cell lines in vitro, including BGC-823, HepG-2, MCF-7, and HCT-116. The results showed 4a, 4d, and 4e exhibited significantly tumor cell inhibitory activity compared with the artemisinin and dihydroartemisinin; compound 4e has good biological activity inhibiting BGC-823 with an IC50 value of 8.30 μmol/L. Then, the good correlations with biological results were validated by molecular docking through the established bivalent ligands multi-target model, which showed that 4e could bind well with the antitumor protein MMP-9.
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Open AccessArticle
Zeolitic Imidazole Framework (ZIF)–Sponge Composite for Highly Efficient U(VI) Elimination
Molecules 2024, 29(2), 408; https://doi.org/10.3390/molecules29020408 - 15 Jan 2024
Abstract
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Herein, a zeolitic imidazole framework (ZIF-67) composite was prepared by a rapid, simple and inexpensive situ hybridization technique applying polyurethane sponge (PU) as support, which was designated as ZIF-67-PU. The ZIF-67 nanoparticle was successfully supported on the surface of sponge skeletons mainly through
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Herein, a zeolitic imidazole framework (ZIF-67) composite was prepared by a rapid, simple and inexpensive situ hybridization technique applying polyurethane sponge (PU) as support, which was designated as ZIF-67-PU. The ZIF-67 nanoparticle was successfully supported on the surface of sponge skeletons mainly through electrostatic attraction as well as probable π−π stacking interactions with PAM modification of the sponge. The resultant ZIF-67-PU exhibited a remarkably enhanced U(VI) elimination capacity of 150.86 mg∙g−1 on the basis of the Langmuir isotherm model, in comparison to pristine sponge. Additionally, the mechanism for U(VI) elimination was mainly achieved through the complex reaction between C–N(H)/–OH groups in ZIF-67 and U(VI), based on XPS investigations. ZIF-67-PU represents a simple, feasible and low-cost disposal option for preparing ZIF-coated sponges of any shape that can enhance the U(VI) elimination capacity. Furthermore, this approach can be widely applied to the preparation of various kinds of MOF-sponges through this situ hybridization technique.
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