Exploration of Iron(III) Complexes with Bidentate N, O-Donor Schiff Base Ligands through Synthesis, Characterization, DFT, and Antibacterial Studies

Journal of Molecular Structure, Год журнала: 2024, Номер 1319, С. 139496 - 139496

Опубликована: Июль 31, 2024

Язык: Английский

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A comprehensive study of experimental and theoretical characterization and in silico toxicity analysis of new molecules

Drug and Chemical Toxicology, Год журнала: 2024, Номер 47(6), С. 1226 - 1240

Опубликована: Май 17, 2024

In this study, for the first time in literature, a 2-(3-methoxyphenylamino)-2-oxoethyl acrylate (3MPAEA) molecule was synthesized two steps, and 2-chloro-N-(3-methoxyphenyl)acetamide (m-acetamide) obtained step. Experimental results were using FTIR,

Язык: Английский

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Biological Activity of Late Transition Metal‐Based Compounds: From Computational and Theoretical Studies to Laboratory Exploration and Beyond

Bioinorganic Chemistry and Applications, Год журнала: 2024, Номер 2024(1)

Опубликована: Янв. 1, 2024

The use of metal compounds such as cisplatin and its derivatives therapeutic diagnostic agents against various diseases is well established. Although metallodrugs have been very successful clinically, low selectivity the potential toxicity mandate need for a continuous search more efficient specific treatments. Hence, computer‐aided drug design (CADD), molecular modelling theoretical studies in designing, selecting applying candidates become ever necessary. Among many computational techniques, docking density functional theory play significant roles predicting activity. Recent methodologies, within past 5 years, that rely on these techniques to advance adoption are highlighted thoroughly discussed. This because advancements computing power led wide CADD approaches discovery, development analysis shorten time reduce costs associated with discovery.

Язык: Английский

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Synthesis, magnetic, Hirshfeld, and molecular docking investigations of a mononuclear Ni(II) complex with N-methyldiethanolamine

Journal of Coordination Chemistry, Год журнала: 2024, Номер 77(3-4), С. 346 - 359

Опубликована: Фев. 16, 2024

Язык: Английский

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