Design, synthesis, molecular docking, density functional theory and antimicrobial studies of some novel benzoxazole derivatives as structural bioisosteres of nucleotides

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dc.authoridCelik, Ismail/0000-0002-8146-1663
dc.authoridcelik, ismail/0000-0002-8146-1663;
dc.authorwosidÖkten, Suzan/HJH-6316-2023
dc.authorwosidCelik, Ismail/ABE-5813-2021
dc.authorwosidcelik, ismail/AAX-3221-2020
dc.authorwosidOkten, Suzan/HGV-1334-2022
dc.authorwosidONURDAG, Fatma KAYNAK/T-2518-2017
dc.contributor.authorErol, Meryem
dc.contributor.authorCelik, Ismail
dc.contributor.authorTemiz-Arpaci, Ozlem
dc.contributor.authorKaynak-Onurdag, Fatma
dc.contributor.authorOkten, Suzan
dc.date.accessioned2024-06-12T10:50:46Z
dc.date.available2024-06-12T10:50:46Z
dc.date.issued2021
dc.departmentTrakya Üniversitesien_US
dc.description.abstractA series of some novel 2-(p-tert-butylphenyl)-5-(3-substituted-propionamido)benzoxazole derivatives have been designed, synthesized, evaluated for antimicrobial activity and have performed molecular docking studies against penicillin-binding protein 4 (PBP4) and active and allosteric site of PBP2a; were calculated some theoretical quantum parameters and absorption, distribution, metabolism and excretion (ADME) descriptors. B9 acted at minimum inhibitory concentration (MIC) = 8 mu g/mL against S. aureus, E. faecalis and their drug-resistant isolates and also formed with GLU145 (1.74 angstrom) and ILE144 (1.89 angstrom) two hydrogen bonds at allosteric site of PBP2a with Glide emodel score: -42.168. Delta E of compound B9 had moderate value of all compounds with 0.14742. Communicated by Ramaswamy H. Sarmaen_US
dc.identifier.doi10.1080/07391102.2020.1760134
dc.identifier.endpage3091en_US
dc.identifier.issn0739-1102
dc.identifier.issn1538-0254
dc.identifier.issue9en_US
dc.identifier.pmid32323628en_US
dc.identifier.scopus2-s2.0-85084845617en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage3080en_US
dc.identifier.urihttps://doi.org/10.1080/07391102.2020.1760134
dc.identifier.urihttps://hdl.handle.net/20.500.14551/18113
dc.identifier.volume39en_US
dc.identifier.wosWOS:000533720500001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherTaylor & Francis Incen_US
dc.relation.ispartofJournal Of Biomolecular Structure & Dynamicsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectADME Predictionen_US
dc.subjectAntimicrobial Activityen_US
dc.subjectBenzoxazoleen_US
dc.subjectDFTen_US
dc.subjectMolecular Dockingen_US
dc.subjectSpectroscopic Investigationsen_US
dc.subjectDften_US
dc.subjectResistanceen_US
dc.titleDesign, synthesis, molecular docking, density functional theory and antimicrobial studies of some novel benzoxazole derivatives as structural bioisosteres of nucleotidesen_US
dc.typeArticleen_US

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