Synthesis, Molecular Docking, and DFT Studies of Some New 2,5-Disubstituted Benzoxazoles as Potential Antimicrobial and Cytotoxic Agents

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dc.authoridcelik, ismail/0000-0002-8146-1663
dc.authoridCelik, Ismail/0000-0002-8146-1663
dc.authoridKUYUCUKLU, GÜLCAN/0000-0003-1596-1659
dc.authoridUzunhisarcıklı, Ebru/0000-0002-7088-7490
dc.authorwosidcelik, ismail/AAX-3221-2020
dc.authorwosidUzunhisarcıklı, Ebru/ADH-3056-2022
dc.authorwosidCelik, Ismail/ABE-5813-2021
dc.authorwosidKUYUCUKLU, GÜLCAN/AAW-6464-2020
dc.authorwosidUzunhisarcıklı, Ebru/AAS-9941-2021
dc.contributor.authorErol, Meryem
dc.contributor.authorCelik, Ismail
dc.contributor.authorUzunhisarcikli, Ebru
dc.contributor.authorKuyucuklu, Gulcan
dc.date.accessioned2024-06-12T10:50:46Z
dc.date.available2024-06-12T10:50:46Z
dc.date.issued2022
dc.departmentTrakya Üniversitesien_US
dc.description.abstractIn this study, a total of 17 piece 2,5-disubstituted benzoxazole derivatives were synthesized, 2 of which were not original, their antimicrobial activities were determined using microdilution method and theirin vitrocytotoxic activities were investigated on MCF-7 and A549 cells by MTT test. When the activity results are examined, although the antibacterial effects of benzoxazole derivatives are weaker than standard drugs;3N13and3N19againstCandida albicansisolate showed the closest activity to fluconazole with MIC: 16 mu g/ml. The cytotoxicity test was measured at a concentration of 100 mu M and a 24-h incubation period. The results showed that the compounds had weak activities against two cell lines. Molecular docking studies of synthesized compounds were performed on sterol 14 alpha-demethylase protein (CYP51) and protein-ligand interactions of3N13, the most effective derivative againstC. albicansisolate, were showed (PDB: 5TZ1). Estimated ADME profiles of compounds were calculated and also3N13's were calculated HUMO-LUMO energies, molecular electrostatic potential analysis, and geometric optimization parameters with 6-311 G+ (d,p) base set using DFT/B3LYP theory, and the results were displayed.en_US
dc.identifier.doi10.1080/10406638.2020.1802305
dc.identifier.endpage1696en_US
dc.identifier.issn1040-6638
dc.identifier.issn1563-5333
dc.identifier.issue4en_US
dc.identifier.scopus2-s2.0-85089067563en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage1679en_US
dc.identifier.urihttps://doi.org/10.1080/10406638.2020.1802305
dc.identifier.urihttps://hdl.handle.net/20.500.14551/18111
dc.identifier.volume42en_US
dc.identifier.wosWOS:000556090000001en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherTaylor & Francis Ltden_US
dc.relation.ispartofPolycyclic Aromatic Compoundsen_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.subjectCytotoxicityen_US
dc.subjectMolecular Dockingen_US
dc.subjectRapid Colorimetric Assayen_US
dc.subjectDerivativesen_US
dc.subjectAnticanceren_US
dc.subjectResistanceen_US
dc.subjectBenzimidazolesen_US
dc.subjectMechanismsen_US
dc.subjectSurvivalen_US
dc.subjectGrowthen_US
dc.titleSynthesis, Molecular Docking, and DFT Studies of Some New 2,5-Disubstituted Benzoxazoles as Potential Antimicrobial and Cytotoxic Agentsen_US
dc.typeArticleen_US

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