DFT Calculation, Molecular Docking, Biological Activity, and Crystal Structure of (E)-2-((4-tert-Butylbenzylimino)Methyl)-4-Methoxy-Phenol

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dc.authoridKiraz, Askin/0000-0002-2350-8291
dc.authoridUnver, Huseyin/0000-0003-3968-4385
dc.authoridZeyrek, Celal Tugrul/0000-0001-6744-7841
dc.contributor.authorZeyrek, C. T.
dc.contributor.authorTumer, Y.
dc.contributor.authorKiraz, A.
dc.contributor.authorDemir, N.
dc.contributor.authorYapar, G.
dc.contributor.authorBoyacioglu, B.
dc.contributor.authorYildiz, M.
dc.date.accessioned2024-09-29T16:04:44Z
dc.date.available2024-09-29T16:04:44Z
dc.date.issued2019
dc.departmentKarabük Üniversitesien_US
dc.description.abstract(E)-2-((4-tert-butylbenzylimino)methyl)-4-methoxyphenol is synthesized by the reaction of 4-tert-buthylbenzylamine with 5-methoxysalicylaldehyde. The structure of the Schiff base is investigated by FT-IR, UV-visible, and H-1 NMR, C-13 NMR, and X-ray data. Moreover, the molecular structure, molecular electrostatic potential surfaces (MEP), frontier molecular orbitals, and nonlinear optical properties (NLO) are also investigated by density functional theory (DFT) calculations. The experimental and calculated results show that the phenol-imine form of the compound is more favoured than the keto-amine form. The most energy favourable docked structures are obtained from the rigid molecular docking of the compound with DNA. The compound binds at the active site of DNA proteins by weak non-covalent interactions. UV-Vis spectroscopy studies of the interactions between the compounds and calf thymus DNA (CT-DNA) show that the compounds interact with CT-DNA via the electrostatic and intercalative binding. The compound inhibits the frameshift and base pair mutations in the absence of S9 mix with a high inhibition rate. Also, the molecular docking is made to identify the interaction between the ligand and DNA.en_US
dc.identifier.doi10.1134/S0022476619010050
dc.identifier.endpage44en_US
dc.identifier.issn0022-4766
dc.identifier.issn1573-8779
dc.identifier.issue1en_US
dc.identifier.scopus2-s2.0-85064940097en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage32en_US
dc.identifier.urihttps://doi.org/10.1134/S0022476619010050
dc.identifier.urihttps://hdl.handle.net/20.500.14619/6296
dc.identifier.volume60en_US
dc.identifier.wosWOS:000465500100005en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherPleiades Publishing Incen_US
dc.relation.ispartofJournal of Structural Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectSchiff baseen_US
dc.subjectDFTen_US
dc.subjectmolecular dockingen_US
dc.subjectantimutagenicityen_US
dc.subjectCT-DNAen_US
dc.titleDFT Calculation, Molecular Docking, Biological Activity, and Crystal Structure of (E)-2-((4-tert-Butylbenzylimino)Methyl)-4-Methoxy-Phenolen_US
dc.typeArticleen_US

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