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

Zeyrek C. T., ARPACI Ö., Arisoy M., KAYNAK ONURDAĞ F.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1237, 2021 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1237
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1016/j.molstruc.2021.130413
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Anahtar Kelimeler: Benzoxazoles, Density functional theory, Dpectroscopy, Molecular docking, Covid-19, CORONAVIRUS, OUTBREAK
  • Ankara Üniversitesi Adresli: Evet

Özet

This 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.