Please use this identifier to cite or link to this item:
Title: Study of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method
Authors: Ramalingam, Arulraj 
Sambandam, Sivakumar
Medimagh, Mouna
Al-Dossary, Omar
Issaoui, Noureddine
Wojcik, Marek J.
Keywords: Anti-Alzheimer
Fingerprint plots
Hirshfeld surface analysis
Molecular docking study
Vibrational spectra
Issue Date: 1-Dec-2021
Publisher: Elsevier B.V.
Citation: Ramalingam, Arulraj, Sambandam, Sivakumar, Medimagh, Mouna, Al-Dossary, Omar, Issaoui, Noureddine, Wojcik, Marek J. (2021-12-01). Study of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method. Journal of King Saud University - Science 33 (8) : 101632. ScholarBank@NUS Repository.
Rights: Attribution-NonCommercial-NoDerivatives 4.0 International
Abstract: In 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. © 2021 The Authors
Source Title: Journal of King Saud University - Science
ISSN: 1018-3647
DOI: 10.1016/j.jksus.2021.101632
Rights: Attribution-NonCommercial-NoDerivatives 4.0 International
Appears in Collections:Elements
Staff Publications

Show full item record
Files in This Item:
File Description SizeFormatAccess SettingsVersion 
10_1016_j_jksus_2021_101632.pdf1.96 MBAdobe PDF




checked on Mar 23, 2023

Page view(s)

checked on Mar 16, 2023

Google ScholarTM



This item is licensed under a Creative Commons License Creative Commons