Dissecting druggability of ABC transporter proteins in species through network modeling.

(Mtb) is an infectious disease that affects nearly 9.6 million people every year. Metals are important determinants of growth and pathogenicity of mycobacterium. In the present study, we have analyzed protein-protein interaction networks belonging to the iron, sulfur and molybdenum metabolism of Mycobacterium. Our analysis has identified some of the important target proteins one among them being irtA. Iron taken up by siderophores from the host is transported to irtA through which iron enters Mycobacterium. Thus, irtA plays a major role as an iron transporter in Mycobacterium. As irtA protein structure was not solved experimentally, we have predicted 3D structure of irtA. After successful model evaluation, we have identified thiosemicarbazones as possible drug candidates for irtA. Henceforth, we have designed five analogues of thiosemicarbazones and tested for their efficacy against irtA using molecular docking, among them analogue 1 showed a very good efficacy.Communicated by Ramaswamy H. Sarma.