In-Silico Structure Based Drug Design of a Potent Inhibitor of Enzyme Lumazine Synthase- A Novel Therapeutic Target for Tuberculosis

Abstract

The biosynthetic pathway of riboflavin is an essential one for Mycobacterium tuberculosis. The inhibitors of the enzymes which are involved in this pathway are not likely to interfere with the enzymes of the mammalian metabolism. So these enzymes could be considered as attractive targets for the development of new drugs against M. tuberculosis. The present study focuses on the enzyme Lumazine synthase (LS) which catalyzes the penultimate step in the riboflavin biosynthesis pathway. The main objective is to search for an inhibitor of LS by virtual screening method. The binding energy of 11 already reported inhibitors of LS were compared with that of the 100 new experimental ligands using AutoDock. In-silico ADMET, study was also performed to know their unique drug properties. From all the in-silico study, Quinapril proved to be the potent inhibitor of M. tuberculosis LS. It showed better binding energy than any other ligands from set one. It was not previously known for its anti-TB activity so it could be a novel inhibitor of M. tuberculosis.