Synthesis, quantum mechanical calculations, antimicrobial activities and molecular docking studies of five novel 2,5-disubstituted benzoxazole derivatives

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dc.authoridZeyrek, Celal Tugrul/0000-0001-6744-7841
dc.authoridcelik, ismail/0000-0002-8146-1663
dc.authoridCelik, Ismail/0000-0002-8146-1663
dc.authorwosidZeyrek, Celal Tugrul/AGU-3769-2022
dc.authorwosidcelik, ismail/AAX-3221-2020
dc.authorwosidONURDAG, Fatma KAYNAK/T-2518-2017
dc.authorwosidCelik, Ismail/ABE-5813-2021
dc.contributor.authorTemiz-Arpaci, Ozlem
dc.contributor.authorZeyrek, Celal Tugrul
dc.contributor.authorArisoy, Mustafa
dc.contributor.authorErol, Meryem
dc.contributor.authorCelik, Ismail
dc.contributor.authorKaynak-Onurdag, Fatma
dc.date.accessioned2024-06-12T10:50:46Z
dc.date.available2024-06-12T10:50:46Z
dc.date.issued2021
dc.departmentTrakya Üniversitesien_US
dc.description.abstractIn this study, five new 2-(p-(Substituted)phenyl)-5-(3-(4-ethylpiperazine-1-yl) propionamido)benzoxazole derivatives (B7-B11) were designed, synthesized, and their antimicrobial activities were determined by the microdilution method. The novel benzoxazole compounds were characterized using FTIR, H-1 NMR, and C-13 NMR spectroscopy, mass spectroscopy, and elemental analysis. B7 and B11 showed promising activity against P. aeruginosa isolate at 16 mu g/mL compared to the reference drugs. Quantum mechanical calculations were performed on five compounds in the ground state using density functional theory (DFT) with the B3LYP/6-311G(d,p) level. Molecular docking studies of the compounds were also performed a complex structure of the DNA gyrase enzyme with ciprofloxacin (PDB: 2XCT), and it was observed that the binding poses were similar to ciprofloxacin. Theoretical ADME profiles of the compounds conform to Lipinski and other limiting rules. (C) 2021 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK) [315S333]en_US
dc.description.sponsorshipAnkara University Faculty of Pharmacy Central Laboratory performed NMR, mass spectra, and elemental analysis of the compounds. This work was supported by The Scientific and Technological Research Council of Turkey (TUBITAK) Grant [315S333].en_US
dc.identifier.doi10.1016/j.molstruc.2021.131084
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85110511142en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.131084
dc.identifier.urihttps://hdl.handle.net/20.500.14551/18112
dc.identifier.volume1245en_US
dc.identifier.wosWOS:000702917000010en_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.subjectADME Predictionen_US
dc.subjectAntimicrobial Activityen_US
dc.subjectBenzoxazoleen_US
dc.subjectDensity Functional Theoryen_US
dc.subjectMolecular Dockingen_US
dc.subjectBiological Evaluationen_US
dc.subjectAnticanceren_US
dc.subjectBenzimidazolesen_US
dc.subjectBindingen_US
dc.titleSynthesis, quantum mechanical calculations, antimicrobial activities and molecular docking studies of five novel 2,5-disubstituted benzoxazole derivativesen_US
dc.typeArticleen_US

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