QSAR, Synthesis and Docking Study of 1,4-DHP as Novel AntitubercularAgents
Chaudhari Ry, S.B. Bhise, Ajay K. Yadav, T Sonawane · 2016
Drug resistance is the major obstacle in treatment of TB. Research studies are going on various classes of compounds to develop a novel drug for treatment of TB which will not have any cross resistance with previous drugs. 1,4-Dihydropyridines are the emerging class of antitubercular agents. The current work represents 3D-QSAR study of 1,4-DHP. On the basis of 3D-QSAR study and the various mechanisms involved in the survival and resistance of Mycobacterium tuberculosis, Nine different molecules were designed and docked on Enoyl ACP reductase receptor and Panthothenate synthetase receptor. The results obtained from QSAR model and docking interactions were correlated, and on this basis designed molecules were synthesised. Synthesized compounds were purified and structurally confirmed by IR and NMR. Docking with Panthothenate synthetase receptor ensures the antitubercular activity against resistant strains of MTB (H37Rv). Similarly docking with Enoyl acyl reductase receptor ensures inhibition of survival mechanism.