Modification of benzoxazole derivative by bromine-spectroscopic, antibacterial and reactivity study using experimental and theoretical procedures

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dc.authoridMary Y., Dr Sheena/0000-0002-9230-2967
dc.authoridArmakovi?, Sanja/0000-0002-3665-1046
dc.authoridYildiz, Ilkay/0000-0001-9526-0232
dc.authoridYALÇIN, Gözde/0000-0002-9689-2239
dc.authoridArmakovi?, Stevan/0000-0002-8049-9969
dc.authoridJohn, Jojo Panakal/0000-0003-1122-7270
dc.authoridMary, Y.Sheena/0000-0002-9082-3670
dc.authorwosidMary Y., Dr Sheena/ACS-6467-2022
dc.authorwosidArmakovi?, Sanja/AAB-1762-2022
dc.authorwosidYildiz, Ilkay/A-1851-2016
dc.authorwosidYALÇIN, Gözde/B-8759-2017
dc.authorwosidpanicker, yohannan/D-3931-2017
dc.authorwosidArmakovi?, Stevan/H-3647-2019
dc.authorwosidONURDAG, Fatma KAYNAK/T-2518-2017
dc.contributor.authorAswathy, V. V.
dc.contributor.authorAlper-Hayta, Sabiha
dc.contributor.authorYalcin, Gozde
dc.contributor.authorMary, Y. Sheena
dc.contributor.authorPanicker, C. Yohannan
dc.contributor.authorJojo, P. J.
dc.contributor.authorKaynak-Onurdag, Fatma
dc.date.accessioned2024-06-12T10:54:23Z
dc.date.available2024-06-12T10:54:23Z
dc.date.issued2017
dc.departmentTrakya Üniversitesien_US
dc.description.abstractN-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-phenylacetamide (NBBPA) was synthesized in this study as an original compound in order to evaluate its antibacterial activity against representative Gram-negative and Gram-positive bacteria, with their drug-resistant clinical isolate. Microbiological results showed that this compound had moderate antibacterial activity. Study also encompassed detailed FT-IR, FT-Raman and NMR experimental and theoretical spectroscopic characterization and assignation of the ring breathing modes of the mono-, ortho- and tri-substituted phenyl rings is in agreement with the literature data. DFT calculations were also used to identify specific reactivity properties of NBBPA molecule based on the molecular orbital, charge distribution and electron density analysis, which indicated the reactive importance of carbonyl and NH2 groups, together with bromine atom. DFT calculations were also used for investigation of sensitivity of the NBBPA molecules towards the autoxidation mechanism, while molecular dynamics (MD) simulations were used to investigate the influence of water. The molecular docking results suggest that the compound might exhibit inhibitory activity against GyrB complex. (C) 2017 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipSchrodinger Inc.; Ministry of Education, Science and Technological Development of Serbia [01171039, TR 34019]; Ankara University [16H0237002]en_US
dc.description.sponsorshipPart of this work has been performed thanks to the support received from Schrodinger Inc. Part of this study was conducted within the projects supported by the Ministry of Education, Science and Technological Development of Serbia, grant numbers 01171039 and TR 34019. Additionally, this study is supported by a grant (Project Number:16H0237002) from Scientific Research Projects Committee of Ankara University.en_US
dc.identifier.doi10.1016/j.molstruc.2017.04.010
dc.identifier.endpage511en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85017241381en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage495en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2017.04.010
dc.identifier.urihttps://hdl.handle.net/20.500.14551/19035
dc.identifier.volume1141en_US
dc.identifier.wosWOS:000401593400058en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal Of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBenzoxazoleen_US
dc.subjectALIEen_US
dc.subjectRDFen_US
dc.subjectBDEen_US
dc.subjectMoleculardockingen_US
dc.subjectAntibacterial Activityen_US
dc.subjectMolecular-Dynamics Simulationsen_US
dc.subjectLocal Ionization Energiesen_US
dc.subjectDensity-Functional Theoryen_US
dc.subjectFt-Iren_US
dc.subjectPhotocatalytic Degradationen_US
dc.subjectFukui Functionsen_US
dc.subjectHomo-Lumoen_US
dc.subjectAntimicrobial Activityen_US
dc.subjectAbsolute Hardnessen_US
dc.subjectUv Investigationsen_US
dc.titleModification of benzoxazole derivative by bromine-spectroscopic, antibacterial and reactivity study using experimental and theoretical proceduresen_US
dc.typeArticleen_US

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