Investigating the Molecular Interactions of Two Long-Chain PFASs with Human Serum Albumin: Insights from Multispectral Analysis and Computational Methods

Biochemical and Biophysical Research Communications, Год журнала: 2025, Номер 751, С. 151356 - 151356

Опубликована: Фев. 1, 2025

Язык: Английский

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Synthesis, characterization, DFT, ADMET, MD analysis and molecular docking of C-3 functionalized imidazo[1,2-a]pyridine motifs

Journal of Molecular Structure, Год журнала: 2024, Номер 1312, С. 138658 - 138658

Опубликована: Май 17, 2024

Язык: Английский

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The experimental and DFT approaches on electronic, thermal and conductivity properties of non-linear optical bearing fused aromatic chalcones towards prospective OLEDs

Journal of Molecular Structure, Год журнала: 2024, Номер 1319, С. 139585 - 139585

Опубликована: Авг. 6, 2024

Язык: Английский

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Synthesis, spectroscopic, chemical reactivity, topology analysis and molecular docking study of ethyl 5-hydroxy-2-thioxo-4-(p-tolyl)-6-(trifluoromethyl)hexahydropyrimidine-5-carboxylate

Heliyon, Год журнала: 2024, Номер 10(3), С. e24588 - e24588

Опубликована: Янв. 17, 2024

The organofluorine hexahydropyrimidine derivatives are used in the drug discovery due to its steric nature hydrogen and extreme electronegativity. Ethyl 5-hydroxy-2-thioxo-4-(p-tolyl)-6-(trifluoromethyl)hexahydropyrimidine-5-carboxylate (ETP5C) compound was synthesized characterized by NMR (13C 1H), FT-IR UV–Vis spectroscopic techniques for experimentally theoretically elemental analyses, mass spectra also investigated. most stable structure of molecule studied PES analysis gas liquid medium. structural parameters such as bond length angle title have been obtained DFT/B3LYP/6–311++G (d,p) set compared with structurally related experimental data compounds. π-to-π* transition ETP5C is identified using absorption spectral analysis. In addition, chemical stability reactivity investigated HOMO-LUMO minimal energy gap (4.6255 eV) clearly explains that more reactive receptors. nucleophilic electrophilic regions active sites shown MEP, ELF, LOL Fukui functions. second order optical effect has explained NLO docking performed antineoplastic proteins exhibit against development tumor cells.

Язык: Английский

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Synthesis, spectroscopic characterization, electronic elucidation, chemical reactivity, topological and molecular docking investigations of cefadroxil sulfoxide

Journal of Molecular Liquids, Год журнала: 2024, Номер 412, С. 125870 - 125870

Опубликована: Авг. 30, 2024

Язык: Английский

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