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

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. Stand...

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Autores principales:	Arulraj Ramalingam, Sivakumar Sambandam, Mouna Medimagh, Omar Al-Dossary, Noureddine Issaoui, Marek.J. Wojcik
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	DFT Vibrational spectra Hirshfeld surface analysis Fingerprint plots Molecular docking study Anti-Alzheimer Science (General) Q1-390
Acceso en línea:	https://doaj.org/article/7b9aabe72fa646ef8d3b549ccd13e36e
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spelling	oai:doaj.org-article:7b9aabe72fa646ef8d3b549ccd13e36e2021-11-18T04:44:12ZStudy of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method1018-364710.1016/j.jksus.2021.101632https://doaj.org/article/7b9aabe72fa646ef8d3b549ccd13e36e2021-12-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S1018364721002949https://doaj.org/toc/1018-3647In 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.Arulraj RamalingamSivakumar SambandamMouna MedimaghOmar Al-DossaryNoureddine IssaouiMarek.J. WojcikElsevierarticleDFTVibrational spectraHirshfeld surface analysisFingerprint plotsMolecular docking studyAnti-AlzheimerScience (General)Q1-390ENJournal of King Saud University: Science, Vol 33, Iss 8, Pp 101632- (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	DFT Vibrational spectra Hirshfeld surface analysis Fingerprint plots Molecular docking study Anti-Alzheimer Science (General) Q1-390
spellingShingle	DFT Vibrational spectra Hirshfeld surface analysis Fingerprint plots Molecular docking study Anti-Alzheimer Science (General) Q1-390 Arulraj Ramalingam Sivakumar Sambandam Mouna Medimagh Omar Al-Dossary Noureddine Issaoui Marek.J. Wojcik Study of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method
description	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.
format	article
author	Arulraj Ramalingam Sivakumar Sambandam Mouna Medimagh Omar Al-Dossary Noureddine Issaoui Marek.J. Wojcik
author_facet	Arulraj Ramalingam Sivakumar Sambandam Mouna Medimagh Omar Al-Dossary Noureddine Issaoui Marek.J. Wojcik
author_sort	Arulraj Ramalingam
title	Study of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method
title_short	Study of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method
title_full	Study of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method
title_fullStr	Study of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method
title_full_unstemmed	Study of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method
title_sort	study of a new piperidone as an anti-alzheimer agent: molecular docking, electronic and intermolecular interaction investigations by dft method
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/7b9aabe72fa646ef8d3b549ccd13e36e
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Study of a new piperidone as an anti-Alzheimer agent: Molecular docking, electronic and intermolecular interaction investigations by DFT method

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