Density functional theory (DFT) computation of pristine and metal-doped MC59 (M = Au, Hf, Hg, Ir) fullerenes as nitrosourea drug delivery systems

Materials Science in Semiconductor Processing, Год журнала: 2023, Номер 158, С. 107362 - 107362

Опубликована: Фев. 1, 2023

Язык: Английский

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Observations into the reactivity, docking, DFT, and MD simulations of fludarabine and clofarabine in various solvents

Journal of Molecular Liquids, Год журнала: 2023, Номер 383, С. 122076 - 122076

Опубликована: Май 15, 2023

Язык: Английский

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DFT/TDDFT calculations of geometry optimization, electronic structure and spectral properties of clevudine and telbivudine for treatment of chronic hepatitis B

Scientific Reports, Год журнала: 2024, Номер 14(1)

Опубликована: Апрель 8, 2024

Abstract Chronic hepatitis B remains a worldwide health concern. Presently, many drugs, such as Clevudine and Telbivudine, are recommended for the treatment of chronic disease. For this purpose, quantum chemical analysis E LUMO-HOMO (E gap ), ionization potential (IP), electron affinity (EA), electronegativity (EN), hardness (η), (μ), softness (S), electrophilicity index (ω), accepting capability (ω + electron-donating - Nucleophilicity (N), additional electronic charge (∆N max Optical (σ 0 ) Dipole Moment, IR UV–Vis spectra, molecular electrostatic (MEP) profile, Mulliken analysis, natural bond orbital (NBO) were examined in study. The dipole moment compounds suggests their binding pose predicted affinity. electrophilic nucleophilic regions identified, techniques NBO, UV–Vis, used to gain insights into structure, transitions, drug design Hepatitis treatment. Calculations study carried out using Gaussian 09 program package coupled with DFT/TDDFT technique. hybrid B3LYP functional method 6-311++G(d, p) basis set calculations.

Язык: Английский

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Synthesis, spectroscopic (IR and NMR), HOMO-LUMO, NLO, molecular docking and ADME study of (E)-2-(2-((5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene)hydrazineyl)-4-(4-nitrophenyl)thiazole

Journal of Molecular Structure, Год журнала: 2024, Номер 1305, С. 137745 - 137745

Опубликована: Фев. 10, 2024

Язык: Английский

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Structural elucidation and in-silico evaluation of 1,2,4-triazole derivative as potent Omicron variant of SARS-CoV-2 spike protein inhibitor with pharmacokinetics ADMET and drug-likeness predictions

Journal of Molecular Structure, Год журнала: 2023, Номер 1297, С. 136976 - 136976

Опубликована: Ноя. 2, 2023

Язык: Английский

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Influence of alkaline-earth metals (B = Be, Mg, Ca) doping on the structural, electronic, optoelectronic, thermodynamic, and core-level spectroscopic studies of CsBCl3 halide perovskites

Journal of Materials Science, Год журнала: 2023, Номер 58(15), С. 6656 - 6676

Опубликована: Апрель 1, 2023

Язык: Английский

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Molecular structure, electronic, structural, topological analyses with solvents (water, chloroform, acetone and benzene) based on IEFPCM investigation and Hirshfeld analysis on 2-acetyl pyridine

Journal of Molecular Liquids, Год журнала: 2023, Номер 389, С. 122851 - 122851

Опубликована: Авг. 16, 2023

Язык: Английский

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Design, synthesis, and molecular docking studies of N-substituted sulfonamides as potential anticancer therapeutics

Journal of Taibah University Medical Sciences, Год журнала: 2023, Номер 19(1), С. 175 - 183

Опубликована: Ноя. 4, 2023

The goal of this study was to design and enable development anticancer sulfonamides by coupling amines dansyl chloride with strategically selected substituents. synthesized structures were characterized NMR mass spectrometry. In addition, molecular docking analysis used determine the binding ability toward 1AZM, a possible drug target, as compared that well-known acetazolamide. Sulfonamides under highly favorable conditions. designed incorporated positioned substituents impart diverse biological properties. validated spectra. Molecular performed evaluate affinities potential target 1AZM. synthesis through successfully achieved. validation spectra confirmed their chemical identities. revealed displayed ranging from -6.8 -8.2 kcal/mol Importantly, all derivatives exhibited superior acetazolamide (-5.25 kcal/mol). enabled efficient, straightforward sulfonamide synthesis. strategic specific endows properties, including anti-cancer activity. elucidation compounds structures. demonstrated Notably, higher affinities, kcal/mol, than recommended kcal/mol), thus suggesting effective analogues for further in cancer therapy.

Язык: Английский

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Insight into the crystal structure analysis, vibrational studies, reactivities (MESP, HOMO-LUMO, NBO), and the anticancer activities of ruthenium diazide [Ru(POP)(PPh3)(N3)2] complex by molecular docking approach

Inorganic Chemistry Communications, Год журнала: 2023, Номер 158, С. 111714 - 111714

Опубликована: Ноя. 10, 2023

Язык: Английский

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Utilizing the IEFPCM examination on 4-Carboxy Acetanilide Benzoic acid, molecular docking molecular structure, electronic, structural and topological investigations were performed using solvents (water, benzene, acetone, and DMSO)

Journal of Molecular Liquids, Год журнала: 2023, Номер 394, С. 123666 - 123666

Опубликована: Ноя. 25, 2023

Язык: Английский

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