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

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dc.authoridUnver, Huseyin/0000-0003-3968-4385
dc.authoridKiraz, Askin/0000-0002-2350-8291
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.accessioned2025-01-27T20:56:14Z
dc.date.available2025-01-27T20:56:14Z
dc.date.issued2019
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
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.
dc.identifier.doi10.1134/S0022476619010050
dc.identifier.endpage44
dc.identifier.issn0022-4766
dc.identifier.issn1573-8779
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85064940097
dc.identifier.scopusqualityQ3
dc.identifier.startpage32
dc.identifier.urihttps://doi.org/10.1134/S0022476619010050
dc.identifier.urihttps://hdl.handle.net/20.500.12428/26345
dc.identifier.volume60
dc.identifier.wosWOS:000465500100005
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPleiades Publishing Inc
dc.relation.ispartofJournal of Structural Chemistry
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectSchiff base
dc.subjectDFT
dc.subjectmolecular docking
dc.subjectantimutagenicity
dc.subjectCT-DNA
dc.titleDFT Calculation, Molecular Docking, Biological Activity, and Crystal Structure of (E)-2-((4-tert-Butylbenzylimino)Methyl)-4-Methoxy-Phenol
dc.typeArticle

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