Pharmacophore Based Atomic QSAR Study of Novel Quinaxaline 1, 4-di-N-oxides as Selective Non-cytotoxic Anti-tubercular Agents

Abstract

Tuberculosis persists to be a lethal disease globally and potential danger due to emergence of multidrug and extremely drug resistant (MDR/XDR) tuberculosis making conventional therapies ineffective. These motivated the researcher to search a novel leads against multi and extensively resistant strains of tuberculosis. Pharmacophore development is a crucial step to design and search new leads, in this study the structural insight of Quinaxaline 1, 4-N-Oxide derivatives and there selective non-cytotoxic activity against Mycobacterium tuberculosis has been analyzedto develop a pharmacophore based atomic quantitative structure activity relationship (QSAR) model. The 3D QSAR model exhibited statistically significant results like R2=0.881, Q2=0.72 Pearson-R= 0.82, and R2pred =0.7. The following pharmacophore may be used for further virtual screening studies for rational drug development against tuberculosis. The statistically significant model thus developed indicates the QSAR model can be useful to design novel drugs against multidrug resistance tuberculosis.