Study of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method

• Published in: Journal of King Saud University. Science Vol. 33; no. 8; p. 101632
• Main Authors: Ramalingam, Arulraj, Sambandam, Sivakumar, Medimagh, Mouna, Al-Dossary, Omar, Issaoui, Noureddine, Wojcik, Marek.J.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.12.2021
• Subjects: Anti-Alzheimer; DFT; Fingerprint plots; Hirshfeld surface analysis; Molecular docking study; Vibrational spectra; Molecular docking study; Anti-Alzheimer; Hirshfeld surface analysis; DFT; Vibrational spectra; Fingerprint plots
• ISSN: 1018-3647
• DOI: 10.1016/j.jksus.2021.101632

[Display omitted] •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. 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.