Synthesis and molecular docking study of pyrazole clubbed oxazole as antibacterial agents

We have developed a simple synthetic protocol for the preparation of novel 3-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-5-arylisoxazoles. The structure of synthesized compounds was elucidated by spectral techniques like FT-IR,H-1-NMR,C-13-NMR, and mass. The novel bioactive compounds3a-twere evaluated for in vitro antibacterial activity on several bacterial species. Compounds3c(-4-NO2),3o(-4-F), and3r(-3,4-Cl-2) exhibited good in vitro antibacterial activity. Furthermore, molecular docking on DNA gyrase subunit bcould shed some light on the mechanism of action which can serve as a guide for lead optimization. Graphic abstract

Automated summary

A simple synthetic protocol was developed for the preparation of novel 3-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-5-arylisoxazoles. The synthesized compounds showed good in vitro antibacterial activity, with compounds 3c(-4-NO2), 3o(-4-F), and 3r(-3,4-Cl-2) exhibiting particularly promising results. Additionally, molecular docking on DNA gyrase subunit b provided insights into the mechanism of action for potential lead optimization.