Тип публикации: статья из журнала
Год издания: 2023
Идентификатор DOI: 10.1016/j.molliq.2023.121714
Аннотация: 1-(4-Fluorophenyl)-1-propanone) has been extensively investigated in this work due to its significant theoretical and experimental interest and potential pharmacological implications in the evaluation of cytotoxicity. To rationalize compound structure in solution phases through potential energy scan (PES) with optimization of the cПоказать полностьюompound and its stable structure was validated with spectral analysis. Further structural characteristics of weak interactions with chemical functionalities are obtained by topological studies of the AIM and RDG parameters. In LOL and EFL studies, the strongest delocalized zones were found to occur at the locations C7-C10-C11 and C8-C4-C5 of the molecule. When the electronic properties of the title chemical were studied in solutions, the FMOs energies and MEP analysis showed that the compound was more reactive in the aqueous phase and the lower electronic absorption band gap was given by the ethanol solvent. Moreover, variations in the hyperpolarizability () and NBO characteristics of the compound were observed in different media. The efficiency of the title compound's anti-cancer activity was evaluated using molecular docking studies, and drug affinity & toxicity of the compound were also anticipated by SwissADME.
Журнал: Journal of Molecular Liquids
Выпуск журнала: Т.380
Номера страниц: 121714
ISSN журнала: 01677322
Издатель: Elsevier Science Publishing Company, Inc.