Green synthesis, characterization, anti-cancer and antimicrobial activity of AuNPs extracted from Euphorbia antiquorum stem and flower: Experimental and theoretical calculations

Journal of Drug Delivery Science and Technology, Год журнала: 2024, Номер 95, С. 105583 - 105583

Опубликована: Март 13, 2024

Язык: Английский

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QM, Fukui function, molecular docking, molecular dynamics investigation on Human Estrogen Receptor (HER) with Clioquinol

Chemical Physics Impact, Год журнала: 2024, Номер 8, С. 100570 - 100570

Опубликована: Март 13, 2024

Clioquinol is an antifungal medication that used to treat skin diseases such as dermatitis, foot inflammation, sports itch, and ringworm The electron localization delocalization indices in position space are further quantum chemical instruments commonly utilized understand complex bonding conditions molecules solids. LOL carried out it's the three-dimensional function of kinetic energy density, its interpretation based on fact small region. Fukui functions descriptors can be explain how systems react movement. Molecular docking determines ligand binding affinity with protein receptors by utilizing atomic-level coordination processes molecular interactions occur between them. A study was for Human Estrogen Receptors Cloquinol. Through properties molecules, behavior analyzed using Dynamics. Absorption, Distribution, Metabolism, Excretion, Toxicity chemicals a crucial components discovery development novel medications. good drug candidate should exhibit right therapeutic dose, ADMET properties, adequate efficacy against target.

Язык: Английский

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A highly substituted isoquinolinethione: Synthesis, crystal structure, DFT analysis and molecular docking studies against a series of the SARS-CoV-2 proteins

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141527 - 141527

Опубликована: Янв. 1, 2025

Язык: Английский

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Synthesis, antiproliferative, antibacterial activity of acridone derivatives: Experimental and theoretical calculations

Journal of Molecular Structure, Год журнала: 2024, Номер 1316, С. 138841 - 138841

Опубликована: Июнь 7, 2024

Язык: Английский

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Non-covalent interactions, reactivity analysis, electronic transition, NLO by quantum computational approach, molecular docking, and molecular dynamics studies of 2-Hydroxy-4-hydrazinopyrimidine as an anticancer agent

Journal of Molecular Structure, Год журнала: 2025, Номер 1337, С. 142234 - 142234

Опубликована: Апрель 8, 2025

Язык: Английский

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Revealing patterns in Be12O12-metal nanocages as a nitrosourea drug delivery system: DFT, SERS, solvent effects and the role of periods and groups

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1236, С. 114604 - 114604

Опубликована: Апрель 16, 2024

Язык: Английский

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Synthesis, Experimental and theoretical spectra, electronic, and medicinal properties of 3-(3-(4-Chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)-5-ethoxy-4H-1,2,4-triazole

Journal of Molecular Structure, Год журнала: 2024, Номер 1319, С. 139466 - 139466

Опубликована: Июль 29, 2024

Язык: Английский

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Hirshfeld surface, fukui function, molecular docking, molecular dynamics investigation on human immunodeficiency virus-1 (HIV) organism with 2,6-dibromo-4-chloroaniline

Results in Chemistry, Год журнала: 2024, Номер 11, С. 101815 - 101815

Опубликована: Сен. 23, 2024

Язык: Английский

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Non-Covalent Interactions, Reactivity Analysis, Electronic Transition, Nlo by Quantum Computational Approach, and Molecular Docking Studies Of 2-Hydroxy-4-Hydrazinopyrimidine

Опубликована: Янв. 1, 2024

Язык: Английский

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FT-IR, UV-Vis, Density Functional Theory and Molecular Docking Studies on 3,7,11,15-Tetramethyl-2hexadecen-1-ol

Journal of Molecular Structure, Год журнала: 2024, Номер 1321, С. 139600 - 139600

Опубликована: Авг. 17, 2024

Язык: Английский

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