Theoretical Investigation of (E)-1-(2,4-Dichlorophenyl)-3-[4-(morpholin-4-yl)phenyl]prop-2-en-1-one Molecule As a Possible Potential COVID-19 Drug Candidate: Molecular Docking and DFT Calculations

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dc.contributor.authorEkincioglu, Yavuz
dc.date.accessioned2024-10-04T18:54:02Z
dc.date.available2024-10-04T18:54:02Z
dc.date.issued2023
dc.departmentBayburt Üniversitesien_US
dc.description.abstractIn this study, a potential new drug to fight against the COVID-19 virus, (E)-1-(2,4-dichlorophen-yl)-3-[4-(morpholin-4-yl)phenyl]prop-2-en-1-one molecule has been investigated via computational assessment and molecular docking approach. From the conformer analysis and optimization, the most stable structure is determined. For this structure, geometrical parameters, Frontier molecular orbitals analysis, chemical reactivity descriptors, nonlinear optical properties, natural bond orbital, mulliken population analysis, molecular electrostatic potential map and thermodynamic properties of molecule were calculated with standard functional at the B3LYP/6-311++G(d,p) method. The geometric parameters (bond lengths and bond angles) are in good agreement with the experimental values available in the literature. The stability, structural and electronic properties obtained for the molecule can be a significant contribution to the future experimental and theoretical studies. The molecular docking mechanisms between the molecule and 7ALI protein points out that the protein-ligand systems are hydrogen bonding, pi-stacking, and hydrophobic interactions.en_US
dc.identifier.doi10.1134/S0036024423130241
dc.identifier.endpage3067en_US
dc.identifier.issn0036-0244
dc.identifier.issn1531-863X
dc.identifier.issue13en_US
dc.identifier.scopus2-s2.0-85179998937en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage3057en_US
dc.identifier.urihttps://doi.org/10.1134/S0036024423130241
dc.identifier.urihttp://hdl.handle.net/20.500.12403/3839
dc.identifier.volume97en_US
dc.identifier.wosWOS:001130171900001en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherMaik Nauka/Interperiodica/Springeren_US
dc.relation.ispartofRussian Journal of Physical Chemistry Aen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDFTen_US
dc.subjectconformersen_US
dc.subjectHOMO-LUMOen_US
dc.subjectNBOen_US
dc.subjectNLOen_US
dc.subjectdockingen_US
dc.titleTheoretical Investigation of (E)-1-(2,4-Dichlorophenyl)-3-[4-(morpholin-4-yl)phenyl]prop-2-en-1-one Molecule As a Possible Potential COVID-19 Drug Candidate: Molecular Docking and DFT Calculationsen_US
dc.typeArticleen_US

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