Synthesis, antimicrobial activity, density functional modelling and molecular docking with COVID-19 main protease studies of benzoxazole derivative: 2-(p-chloro-benzyl)-5-[3-(4-ethly-1-piperazynl) propionamido]-benzoxazole

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dc.authoridARISOY, MUSTAFA/0000-0002-8260-3918
dc.authoridZeyrek, Celal Tugrul/0000-0001-6744-7841;
dc.authorwosidARISOY, MUSTAFA/AAZ-6067-2021
dc.authorwosidGui, Yuliang/AAP-5071-2021
dc.authorwosidZeyrek, Celal Tugrul/AGU-3769-2022
dc.authorwosidONURDAG, Fatma KAYNAK/T-2518-2017
dc.contributor.authorZeyrek, Celal Tugrul
dc.contributor.authorArpaci, Ozlem Temiz
dc.contributor.authorArisoy, Mustafa
dc.contributor.authorOnurdag, Fatma Kaynak
dc.date.accessioned2024-06-12T10:54:24Z
dc.date.available2024-06-12T10:54:24Z
dc.date.issued2021
dc.departmentTrakya Üniversitesien_US
dc.description.abstractThis study contains synthesis, antimicrobial activity, density functional modelling and molecular dock-ing studies of benzoxazole derivative: 2-(p-chloro-benzyl)-5-[3-(4-ethly-1-piperazynl) propionamido]-benzoxazole. The synthetic procedure of investigated compound is given in detail. The newly synthesized benzoxazole compound and standard drugs were evaluated for their antimicrobial activity against some Gram-positive, Gram-negative bacteria and fungus C. albicans and their drug-resistant isolates. The ben-zoxazole compound has been characterized by using H-1-NMR, IR and MASS spectrometry and elemental analysis techniques. The molecular structure of the compound in the ground state has been modelling using density functional theory (DFT) with B3LYP/6-311 ++ g(d,p) level. The molecular docking of 2-(p-chloro-benzyl)-5-[3-(4-ethly-1-piperazynl) propionamido]-benzoxazole with COVID-19 main protease has been also performed by using optimized geometry and the experimentally determined dimensional struc-ture of the main protease (M-pro) of COVID-19. (C) 2021 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.molstruc.2021.130413
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.pmid33846658en_US
dc.identifier.scopus2-s2.0-85104147162en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.130413
dc.identifier.urihttps://hdl.handle.net/20.500.14551/19041
dc.identifier.volume1237en_US
dc.identifier.wosWOS:000646451900004en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_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/openAccessen_US
dc.subjectBenzoxazolesen_US
dc.subjectDensity Functional Theoryen_US
dc.subjectDpectroscopyen_US
dc.subjectMolecular Dockingen_US
dc.subjectCovid-19en_US
dc.titleSynthesis, antimicrobial activity, density functional modelling and molecular docking with COVID-19 main protease studies of benzoxazole derivative: 2-(p-chloro-benzyl)-5-[3-(4-ethly-1-piperazynl) propionamido]-benzoxazoleen_US
dc.typeArticleen_US

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