Investigation of structural, spectral, electronic, and biological properties of 1,3-disubstituted benzimidazole derivatives

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dc.contributor.authorAkkoc, Senem
dc.contributor.authorTuzun, Burak
dc.contributor.authorIlhan, Ilhan Ozer
dc.contributor.authorAkkurt, Mehmet
dc.date.accessioned2024-10-26T18:07:39Z
dc.date.available2024-10-26T18:07:39Z
dc.date.issued2020
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThis article reports studies on benzimidazole based heterocyclic compounds (S3 -S5). X-ray diffraction technique was applied to study the structure of (C23H19N4O2)(+).Br-.H2O, namely 1-[(2-cyanophenyl) methyl]-3-[2-(4-nitrophenyl)ethyl]-1H-benzimidazol-3-ium bromide monohydrate (S3). The molecules are linked by C-H/Br hydrogen bonds in the crystal and there are pi-pi stacking interactions between the centroids of the benzene ring in the benzimidazole nucleus. The theoretical, and chemical data of S3-S5 were compared with experimental calculations via NMR, IR, and UV-Vis spectra of the molecules. Afterwards, the biological activities of the molecules were compared against colon cancer antigen pro-teins, ID 2HQ6, and a breast cancer protein, which is a crystal structure of a dimeric caspase-9, ID 2AR9. Experimental and theoretical studies have shown that the biological activity of the molecule S5 is higher than that of other molecules. (C) 2020 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2020.128582
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85085979244
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2020.128582
dc.identifier.urihttps://hdl.handle.net/20.500.12418/29617
dc.identifier.volume1219
dc.identifier.wosWOS:000569381800018
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectBenzimidazolium salt
dc.subjectX-ray
dc.subjectDFT
dc.subjectMolecular docking
dc.subjectSpectroscopic properties
dc.titleInvestigation of structural, spectral, electronic, and biological properties of 1,3-disubstituted benzimidazole derivatives
dc.typeArticle

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