Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.jksus.2021.101632
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dc.titleStudy of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method
dc.contributor.authorRamalingam, Arulraj
dc.contributor.authorSambandam, Sivakumar
dc.contributor.authorMedimagh, Mouna
dc.contributor.authorAl-Dossary, Omar
dc.contributor.authorIssaoui, Noureddine
dc.contributor.authorWojcik, Marek J.
dc.date.accessioned2022-10-26T09:01:34Z
dc.date.available2022-10-26T09:01:34Z
dc.date.issued2021-12-01
dc.identifier.citationRamalingam, 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. https://doi.org/10.1016/j.jksus.2021.101632
dc.identifier.issn1018-3647
dc.identifier.urihttps://scholarbank.nus.edu.sg/handle/10635/233545
dc.description.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. © 2021 The Authors
dc.publisherElsevier B.V.
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/
dc.sourceScopus OA2021
dc.subjectAnti-Alzheimer
dc.subjectDFT
dc.subjectFingerprint plots
dc.subjectHirshfeld surface analysis
dc.subjectMolecular docking study
dc.subjectVibrational spectra
dc.typeArticle
dc.contributor.departmentELECTRICAL AND COMPUTER ENGINEERING
dc.description.doi10.1016/j.jksus.2021.101632
dc.description.sourcetitleJournal of King Saud University - Science
dc.description.volume33
dc.description.issue8
dc.description.page101632
dc.published.statePublished
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