In silico design, synthesis , DFT and Antimicrobial evaluation of some 2,5 substituted 1,3,4,Oxadiazole derivatives

Abstract

ABSTRACT

In the present study, simple fourteen 2, 5 substituted 1,3,4- oxadiazole derivatives were subjected to molecular properties prediction and drug likeness by molinspriration software. All the compounds were selected on the basis of lipinski rule and they were synthesized and screened for antimicrobial activity against four different bacterial strains by the disc diffusion method. While antifungal was determined against three different strains by the agar well diffusion method. Antimicrobial studies revealed that, most of the synthesized compounds showed significant activity against all the tested microorganisms at the concentration of 100µg/mL. Quantum chemical parameters like HOMO, LUMO, energy gap, global chemical descriptors were also calculated by using DFT studies to predict the stability of the compounds and correlated with their antimicrobial activity.