Biological perspective of a triazine derivative with isatin/chalcone/acridone: DFT and docking investigations

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dc.authorid/0000-0002-9230-2967
dc.authoridMary, Y.Sheena/0000-0002-9082-3670
dc.contributor.authorMary, Y. Sheena
dc.contributor.authorMary, Y. Shyma
dc.contributor.authorCiltas, Arzuhan Cetindag
dc.date.accessioned2024-10-26T18:04:05Z
dc.date.available2024-10-26T18:04:05Z
dc.date.issued2021
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThe article highlights insights into biological activity using computational methods in products of 1,3,5-triazine-2,4-diamine with 1H-indole-2,3-dione (isatin)/(2E)-13-diphenylprop-2-en-1-one (chalcone)/10H-acridin-9-one (acridone). Biological activity is carried out using the method of electron density, 6-311++G(d,p) for molecular and electronic characteristics. Frontier molecular orbitals provide quantum mechanical descriptors to determine electronic properties. Studies show reduced energy gap with high kinetic stability and the index of electrophilicity is a consequence of delocalized sites of 1,3,5-triazine-2,4-diamine and nucleophilic sites are responsible for biological activity. Enhancement in electrophilicity index of products confirms electron acceptor between the reactants. The structural and molecular docking with different proteins shows that the product molecules are good drugs for the corresponding activity.
dc.identifier.doi10.1007/s11224-020-01609-6
dc.identifier.endpage26
dc.identifier.issn1040-0400
dc.identifier.issn1572-9001
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85089447834
dc.identifier.scopusqualityQ3
dc.identifier.startpage19
dc.identifier.urihttps://doi.org/10.1007/s11224-020-01609-6
dc.identifier.urihttps://hdl.handle.net/20.500.12418/28746
dc.identifier.volume32
dc.identifier.wosWOS:000560377600001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer/Plenum Publishers
dc.relation.ispartofStructural Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectDFT
dc.subjectDocking
dc.subjectTriazine
dc.subjectMEP
dc.subjectDrug delivery
dc.titleBiological perspective of a triazine derivative with isatin/chalcone/acridone: DFT and docking investigations
dc.typeArticle

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