Solvation model, Vibrational analysis, Electronic level, Non-Covalent interactions and Molecular docking investigations of 6-Chloro-2-(4-Aminophenyl)-1H-Benzimidazole

Journal of Molecular Liquids, Год журнала: 2024, Номер 398, С. 124315 - 124315

Опубликована: Фев. 23, 2024

Язык: Английский

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Insights into a tetra dentate schiff base complex: Structural, electronic and antifungal target interactions

Journal of Molecular Liquids, Год журнала: 2025, Номер unknown, С. 126987 - 126987

Опубликована: Янв. 1, 2025

Язык: Английский

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Metabolic profiling and antidiabetic potential of Oedogonium angustistomum, Ulothrix variabilis, and Mougeotia pulchella and their peptides targeting α-amylase and α-glucosidase: In vitro and in silico approaches

International Journal of Biological Macromolecules, Год журнала: 2025, Номер unknown, С. 140877 - 140877

Опубликована: Фев. 1, 2025

Язык: Английский

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CAL-B promoted amidation of ( S )-ibuprofen: Mechanistic study and in vitro versus in silico evaluation of the anti-inflammatory activity

Biocatalysis and Biotransformation, Год журнала: 2025, Номер unknown, С. 1 - 18

Опубликована: Апрель 22, 2025

Язык: Английский

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Therapeutic Potential of Nitrogen‐Substituted Oleanolic Acid Derivatives in Neuroinflammatory and Cytokine Pathways: Insights From Cell‐Based and Computational Models

Chemistry & Biodiversity, Год журнала: 2025, Номер unknown

Опубликована: Апрель 22, 2025

ABSTRACT This study was conducted to investigate the mechanism of potential and anti‐inflammatory properties nitrogen‐substituted oleanolic acid derivatives that can be used treat neuroinflammatory diseases. Nitrogen‐containing have been evaluated for their anti‐neuroinflammatory effects in vitro neuronal monocytic cell lines at nontoxic doses, production cytokines (TNF‐α, IL‐6 IL‐17), inflammatory enzyme induced nitric oxide synthase (iNOS) NF‐κB signalling under LPS‐stimulated conditions, expression genes associated with Alzheimer's disease assessed. In addition, molecular docking dynamics simulation assessments are silico. Key protein markers neurodegenerative diseases, especially neuroinflammation, TAU levels, microglial activation, as well ionised calcium‐binding adaptor protein‐1 (IBA1) were significantly reduced addition derivatives. LPS‐induced luciferase reporter activity iNOS inhibited, approaching levels uninduced controls. The mRNA proinflammatory critical such TNF‐α, NF‐κB, IL‐17, twofold sevenfold. Furthermore, MD analyses revealed interactions TNF‐α proteins. These findings underscore derivatives, particularly compound 16 , candidates further development therapeutic agents diseases chronic inflammation.

Язык: Английский

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Unveiling G-protein coupled receptor kinase-5 inhibitors for chronic degenerative diseases: Multilayered prioritization employing explainable machine learning-driven multi-class QSAR, ligand-based pharmacophore and free energy-inspired molecular simulation

International Journal of Biological Macromolecules, Год журнала: 2024, Номер 269, С. 131784 - 131784

Опубликована: Апрель 30, 2024

Язык: Английский

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Investigating the Potential Pharmacological Applications of 5-Hydroxy-2 (hydroxymethyl)-4H pyran-4 one through Electronic Characterization and MM-GBSA Studies for Oxidative Stress and Tyrosinase Inhibition: A Quantum Chemical Approach

Turkish computational and theoretical chemistry/Turkish computational and theoretical chemistry :, Год журнала: 2024, Номер 8(2), С. 80 - 100

Опубликована: Май 21, 2024

The study thoroughly examines the possible applications of 5 Hydroxy – 2 (hydroxymethyl) 4 H pyran one. Through Quantum chemical analysis, research rigorously evaluates compound's properties, including its optoelectronics, geometrical structure, and intermolecular interactions. structure parameters were optimized using a 6–311++G(d,p) basis set in DFT/B3LYP method, resulting factors then scaled to calculate probable vibrational wavenumbers. Mulliken charges MEP map used locate electrophilic, nucleophilic regions, reactivity was described FMOs Fukui function assessments. multiwfn employed investigate topological analysis (surface distance projection Hirshfeld maps). UV-visible spectrum estimate absorption maximum wavelengths, which correlated with TD-DFT, DOS, band investigations. also calculated parameters, Total Energies, ZPE, Entropy, Dipole moment, Heat Capacity for monomeric dimeric units. Pharmacokinetics determine biological characteristics compound. MM-GBSA simulation performed, results suggest that this compound has potential be an enhancing anti-oxidant protection agent due high binding affinity These findings are crucial developing therapeutic agents pharmacological effects toxicities.

Язык: Английский

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Unveiling multifunctional inhibitors: holistic spectral, electronic and molecular characterization, coupled with biological profiling of substituted pyridine derivatives against LD transpeptidase, heme oxygenase and PPAR gamma

RSC Advances, Год журнала: 2024, Номер 14(41), С. 29896 - 29909

Опубликована: Янв. 1, 2024

Phenyl substituted pyridine compounds having fused pyrazole carboxylic acid derivatives.

Язык: Английский

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TARGETED DESIGN AND SYNTHESIS OF PHENYL-SUBSTITUTED DERIVATIVES WITH AN ISONICOTINYL MOIETY: A FOCUS ON ANTIMICROBIAL, ANTIOXIDANT AND ANTIDIABETIC PROPERTIES

Journal of Molecular Structure, Год журнала: 2024, Номер 1320, С. 139571 - 139571

Опубликована: Авг. 5, 2024

Язык: Английский

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In Silico Exploration of Isoxazole Derivatives of Usnic Acid: Novel Therapeutic Prospects Against α-Amylase for Diabetes Treatment

Cell Biochemistry and Biophysics, Год журнала: 2024, Номер 82(4), С. 3351 - 3366

Опубликована: Июль 17, 2024

Язык: Английский

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