Synthesis, biological evaluation and molecular docking studies of heterocycle encompassed benzoxazole derivatives as antimicrobial agents

Abstract

Novel heterocycles containing benzoxazole nucleus have been synthesized from ethoxy cyano acrylate. All the synthesized molecules were subjected to structural elucidation using spectrometric and spectroscopic characterization using analytical proton NMR (1H), carbon NMR (13C), Fourier transform Infrared spectroscopy (FT-IR) and Liquid chromatography Mass spectrometry. In silico docking studies were carried out to investigate the structural insights into the binding mode to evaluate antimicrobial potency. The docking results against the X-ray crystallographic structure of Staphylococcus aureus UDP-N-acetylenolpyruvylglucosamine reductase (MurB) (PDB ID: 1HSK) protein have shown minimum binding energy of −6.1, −7.6, −7.1, −7.8, and −8.2 for 1A, 2A, 3A, 4A, and 4B molecules respectively. Among which, 4A and 4B molecules have evolved as potential antimicrobial agents from initial screening of the molecules against fungi, gram-positive, and gram-negative bacteria using the agar well diffusion method and minimum inhibition concentration technique.