文章基本信息

标题：Study of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method
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作者：Arulraj Ramalingam ; Arulraj Ramalingam ; Sivakumar Sambandam 等
期刊名称：Journal of King Saud University - Science
印刷版ISSN：1018-3647
出版年度：2021
卷号：33
期号：8
页码：1-11
DOI：10.1016/j.jksus.2021.101632
语种：English
出版社：Elsevier
摘要：Graphical abstractDisplay OmittedHighlights•Experimental spectroscopic and theoretical calculation were performed.•The non-covalent interactions were investigated.•Molecular electrostatic potential, NLO, and NBO studies were performed.•Molecular docking study show the inhibitors in treating Alzheimer's diseases.AbstractIn this work, experimental spectroscopic and theoretical methods as quantum chemical calculation were performed for 3-chloro-r(2),c(6)-bis(4-fluorophenyl)-3-methylpiperidin-4-one (abbreviated as CFMP). The CFMP was synthesized and analysed using FT-IR,1H NMR,13C NMR, and UV–Vis spectroscopy. Standard functional B3LYP/6–311++G(d,p) density functional theory (DFT) calculations were utilized for the CFMP compound. Molecular electrostatic potential, non-linear optical, and natural bond orbital studies were performed. The charge transfer inside the molecule was demonstrated using HOMO-LUMO energy calculations and Mulliken atomic charges. The vibrational frequency was computed using the DFT/B3LYP/6–311++G(d,p) method. The non-covalent interactions were investigated using the Hirshfeld surface analysis. Furthermore, molecular docking was studied to discover novel inhibitors and drugs in treating Alzheimer's diseases. Further, docking studies were performed to predict and describe the interactions of four proteins with the ligand. This result demonstrates that the CFMP has an inhibitor effect against Alzheimer's diseases.
关键词：DFT;Vibrational spectra;Hirshfeld surface analysis;Fingerprint plots;Molecular docking study;Anti-Alzheimer