Zeyrek, Celal TugrulArpaci, Ozlem TemizArisoy, MustafaOnurdag, Fatma Kaynak2024-06-122024-06-1220210022-28601872-8014https://doi.org/10.1016/j.molstruc.2021.130413https://hdl.handle.net/20.500.14551/19041This 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.en10.1016/j.molstruc.2021.130413info:eu-repo/semantics/openAccessBenzoxazolesDensity Functional TheoryDpectroscopyMolecular DockingCovid-19Article1237Q3WOS:0006464519000042-s2.0-8510414716233846658Q2