SYNTHESIS, CHARACTERIZATION AND MOLECULAR DOCKING STUDIES OF NOVEL 2-(5- BROMOBENZOFURAN-2-YL)-5-SUBSTITUTEDPHENYL-1,3,4-OXADIAZOLE DERIVATIVES

Abstract

A series of 2-(5-bromobenzofuran-2-yl)-5-substitutedphenyl-1,3,4-oxadiazoles were synthesized in good yields using 5- bromobenzofuran-2-carbohydrazide and characterized by analytical and spectral data. Auto Dock 4.0/ADT program was used to investigate binding interaction of oxadiazole derivatives to Asp kinase. Asp kinase of Mycobacterium tuberculosis (MTB) is a type II topoisomerase and is a well-established and validated target for the development of novel therapeutics. The search was based on the Lamarckian genetic algorithm and the results were analyzed using binding energy. Analysis was based on lowest docked energy and inhibition constant values. Among the tested compounds, 3g, 3a, 3hand 3f derivatives of oxadiazole showed highest binding energy with the lowest inhibition constant. From the observed results it is concluded that 3g, 3a, 3h and 3f showed more affinity to Asp Kinase protein.