Synthesis, Spectroscopic, Conceptual DFT Characterization and Molecular Docking Studies of Two Versatile di-Bromobenzaldehyde Derived Compounds

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dc.authoridYILDIRIM, M. HAKKI/0000-0001-6576-0252
dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.authoridYILDIRIM, ARZU OZEK/0000-0002-2185-7009
dc.contributor.authorYildirim, Arzu Ozek
dc.contributor.authorYildirim, Muhammet Hakki
dc.contributor.authorKastas, Cigdem Albayrak
dc.date.accessioned2025-03-23T19:35:08Z
dc.date.available2025-03-23T19:35:08Z
dc.date.issued2022
dc.departmentSinop Üniversitesi
dc.description.abstract(E)-4,6-dibromo-2-[(2-chlorophenylimino)methyl]-3-methoxyphenol (I) and (E)-4,6-dibromo-2-[(2,5-difluorophenylimino)methyl]-3-methoxyphenol (II) Schiff base compounds were synthesized and characterized by using experimental XRD, FT-IR, UV-Vis. spectroscopic methods and computational methods. Geometry optimizations were done by using Gaussian type orbitals in Gaussian 09 W and Slater type orbitals in ADF2009 software. Spectroscopic studies show that the compounds prefer enol form in both solid and solvent. Scan calculations revealed that the reason for the enol form preference and the energy for prototropic tautomerism. From the biological activity estimations, it was determined that the compounds could be a Monoamine Oxidase Type B inhibitor, and comparative in-silico molecular docking studies with reverse docking of human monoamine oxidase type B protein were performed. Theoretical NLO calculations show that the second-order polarizability values of I and II were over 18 and 13 times that of the urea. Conceptual DFT studies were carried out to determine the reactivity descriptors of the molecules.
dc.description.sponsorshipGiresun University [FEN-BAP-A-250414-75]
dc.description.sponsorshipThe authors thank to Professor Orhan Buyukgungor for collecting XRD data. Funding for this research was provided by: Giresun University (FEN-BAP-A-250414-75).
dc.identifier.doi10.1080/10406638.2021.1946095
dc.identifier.endpage5615
dc.identifier.issn1040-6638
dc.identifier.issn1563-5333
dc.identifier.issue8
dc.identifier.scopus2-s2.0-85110863553
dc.identifier.scopusqualityQ2
dc.identifier.startpage5599
dc.identifier.urihttps://doi.org/10.1080/10406638.2021.1946095
dc.identifier.urihttps://hdl.handle.net/11486/5790
dc.identifier.volume42
dc.identifier.wosWOS:000671490700001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofPolycyclic Aromatic Compounds
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectDibromobenzaldehyde
dc.subjectMonoamine Oxidase Type B
dc.subjectNLO
dc.titleSynthesis, Spectroscopic, Conceptual DFT Characterization and Molecular Docking Studies of Two Versatile di-Bromobenzaldehyde Derived Compounds
dc.typeArticle

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