Computational investigation, virtual docking simulation of 1, 2, 4-Triazole analogues and insillico design of new proposed agents against protein target (3IFZ) binding domain

Abstract

Abstract Background The reoccurrence of the resistant strains of Mycobacterium tuberculosis to available drugs/medications has mandated for the development of more effective anti-tubercular agents with efficient activities. Therefore, this work utilized the application of modeling technique to predict the inhibition activities of some prominent compounds which been reported to be efficient against M. tuberculosis. To accomplish the purpose of this work, multiple regression and genetic function approximation were adopted to create the model. Results The established model was swayed with topological descriptors: MATS7s, SM1_DzZ, TDB3v, and RDF70v. More also, interactions between the compounds and the target “DNA gyrase” were evaluated via docking approach utilizing the PyRx and Discovery Studio simulated software. Meanwhile, compound 19 has the most perceptible binding affinity of − 16.5 kcal/mol. Consequently, compound 19 served as a reference structural template and insight to design twelve novel hypothetical agents with more competent activities. Meanwhile, compound 19h was observed with high activity among the designed compounds with more prominent binding affinities of − 21.6 kcal/mol. Conclusion Therefore, this research recommends in vivo, in vitro screening and pharmacokinetic properties to be carried out in order to determine the toxicity of the designed compounds.