Anti-tubercular modelling, molecular docking simulation and insight toward computational design of novel compounds as potent antagonist against DNA gyrase receptor

Abstract

Tuberculosis continue to be a critical health problem causing death and illness among millions of people yearly and ranked the second leading cause of mortality among the communicable infections in the world. Therefor this work accessed the application of modelling technique to predict the inhibition activity of some prominent compounds which been reported to be efficient against Mycobacterium tuberculosis. To accomplish the purpose of this work, multiple regression and genetic function approximation were adopted to create the model. The established model was swayed with topological descriptors; AATS7s, GATS4v, nHBint3 and RDF90i which have been tested validated. More also, interactions between the compounds and the target ‘‘DNA gyrase’’ was evaluated via docking approach utilizing the PyRx and discovery studio simulated software. Meanwhile, compounds 5, 7, 10, 11, 12, 20, 25, 26, 27 and 28 were revealed to have significant bind affinities of (−6.3 to −16.5 kcal/mol) whereas, compound 12 has the most perceptible binding affinity of −16.5 kcal/mol. This implies that compound 12 could be used as a structural template when the pharmacist or the medicinal chemists aim to design new proposed drugs with more efficient activities.