The spread of resistant tuberculosis (TB) requires renewed efforts in the development of novel class of anti-TB chemotherapeutics. Recently, we discovered a novel series of thiophene sulfonamide as a potential inhibitor of TB. A Comparative Molecular Field Analysis (CoMFA) study on this series was carried out along with an in-silico screening approach against the receptor Inhibin-A (InhA). The model constructed using CoMFA approach has been successfully used to rationalize the structure-activity relationship of thiophene sulfonamide. A correlation coefficient (R2) of 0.98 with cross-validated R2(q2) of 0.68 was observed for this series. In addition to this, molecular docking to InA receptor further validated the structural features of these inhibitors. It can be established that these direct inhibitors required no mycobacterial enzymatic activation and thus can potentially circumvent the resistant mechanism. The results of the 3D-QSAR and docking studies can be particularly helpful in designing and developing highly potential InhA inhibitors that can inhibit and overcome the prevalent resistance.

Molecular-field-based design and analysis of thiophene sulfonamide derivatives as inhibitors of trans-2-enoyl-acyl carrier protein reductase, InhA

251st National Meeting (2016)

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