Библиографическое описание:Molecular level solvent interaction (microscopic), electronic, covalent assembly (RDG, AIM & ELF), ADMET prediction and anti-cancer activity of 1-(4-Fluorophenyl)-1-propanone): Cytotoxic agent : научное издание / M. Thirunavukkarasu [et al.]. - Текст : непосредственный // Journal of Molecular Liquids. - 2023. - Т.380, №. - P. 121714. - ISSN 0167-7322, 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 compound 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.
Издательство:Elsevier Science Publishing Company, Inc.
Источник:Journal of Molecular Liquids
Выпуск:Т.380
Номера страниц:121714
Держатель оригинала документа:Department of Botany and Microbiology, College of Science, King Saud University, Riyadh 11451, Department of Chemistry, Panimalar Engineering College, Chennai 600123, Tamil Nadu, Department of Physics, Arignar Anna Government Arts College, Cheyyar 604 407, Tamil Nadu, Department of Physics, Loyola College, Chennai 600 034, Tamil Nadu, Department of Physics, Vel Tech Rangarajan Dr. Sagunthala R&D Institute of Science and Technology, Avadi, Chennai 600062, Institute of Chemistry and Chemical Technology SB RAS, FRC KSC SB RAS, Siberian Federal University
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