Synthesis, Antimicrobial Activity, and Molecular Modeling Studies of Some Benzoxazole Derivatives

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dc.authoridMuhammed, Muhammed Tilahun/0000-0003-0050-5271
dc.authoridKuyucuklu, Gulcan/0000-0003-1596-1659
dc.authoridAKI YALCIN, Esin/0000-0002-1560-710X
dc.authorwosidONURDAG, Fatma KAYNAK/T-2518-2017
dc.authorwosidMuhammed, Muhammed Tilahun/O-1178-2019
dc.contributor.authorMuhammed, Muhammed Tilahun
dc.contributor.authorKuyucuklu, Gulcan
dc.contributor.authorKaynak-Onurdag, Fatma
dc.contributor.authorAki-Yalcin, Esin
dc.date.accessioned2024-06-12T10:50:46Z
dc.date.available2024-06-12T10:50:46Z
dc.date.issued2022
dc.departmentTrakya Üniversitesien_US
dc.description.abstractBackground: The need to develop novel antimicrobial agents is apparent as infectious diseases are increasing and resistance is rapidly developing against the drugs used in the treatment. Objective: This study aimed at the synthesis, antimicrobial susceptibility testing, and computational elucidation of the mechanism of action of benzoxazole derivatives. It also aimed to compare the results obtained in this study with the previous studies by our group. This would pave the way for designing novel molecules with better antimicrobial activity. The other goal was pharmacophore analysis and in silico ADMET analysis of them. Methods: In this study, synthesis, antimicrobial susceptibility testing, molecular docking, pharmacophore analysis, and ADMET prediction were carried out. Results: The antimicrobial activity studies demonstrated that the synthesized compounds were active against standard strains and clinical isolates at high concentrations. Then, the antimicrobial testing results were compared to similar benzoxazoles tested by our group previously. Benzoxazole derivatives without a methylene bridge between oxazole and phenyl ring were found to be more active than those with the methylene bridge. This was also confirmed by molecular modeling undertaken in this study. The computational results indicated that the antibacterial activity could be achieved by DNA gyrase inhibition. Pharmacophore analysis showed that hydrogen bond acceptor (HBA), hydrogen bond donor (HBD), and hydrophobicity features would contribute to the inhibition. In addition, in silico ADMET property investigation of the compounds exhibited that they had the desired pharmacokinetics. Conclusion: Although antibacterial activity by inhibiting DNA gyrase is selective, the synthesized compounds were active at much higher concentrations than the standards. Therefore, in prospective antimicrobial studies, it is better to focus on benzoxazole derivatives without the methylene bridge. Since the compounds had suitable in silico ADMET properties, screening them against the other pharmacologic activities should be carried out. It is recommended to support the molecular modeling results with in vitro or in vivo studies.en_US
dc.identifier.doi10.2174/1570180819666220408133643
dc.identifier.endpage768en_US
dc.identifier.issn1570-1808
dc.identifier.issn1875-628X
dc.identifier.issue8en_US
dc.identifier.scopus2-s2.0-85133225105en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage757en_US
dc.identifier.urihttps://doi.org/10.2174/1570180819666220408133643
dc.identifier.urihttps://hdl.handle.net/20.500.14551/18114
dc.identifier.volume19en_US
dc.identifier.wosWOS:000841746100006en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherBentham Science Publ Ltden_US
dc.relation.ispartofLetters In Drug Design & Discoveryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectADMETen_US
dc.subjectAntimicrobialen_US
dc.subjectBenzoxazoleen_US
dc.subjectDrug Designen_US
dc.subjectMolecular Dockingen_US
dc.subjectPharmacophoreen_US
dc.subjectDna Gyraseen_US
dc.subjectBiological Evaluationen_US
dc.subjectBinding-Siteen_US
dc.subjectInhibitorsen_US
dc.subjectAntibacterialen_US
dc.subjectDockingen_US
dc.subjectBenzimidazolesen_US
dc.subjectResistanten_US
dc.subjectProgressen_US
dc.titleSynthesis, Antimicrobial Activity, and Molecular Modeling Studies of Some Benzoxazole Derivativesen_US
dc.typeArticleen_US

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