Density Functional Theory (DFT) investigation and molecular docking simulation of 1, 2, 4-Triazole derivatives as potent inhibitors against a receptor (DNA gyrase)

Abstract

Abstract Time consumed and expenses in discovering and synthesizing new hypothetical drugs with improved biological activity have been a major challenge toward the treatment of multi-drug resistance strain Mycobacterium tuberculosis (TB). To solve the above problem, Quantitative structure activity relationship (QSAR) is a recent approach developed to discover a novel drug with a better biological against M. Tuberculosis. The developed model was validated through internal and external validation test. Molecular docking studies was as well carried for all the studied compounds in order to show the interactions and binding modes between the ligand and the receptor (DNA gyrase). The lead compound (compound 3) with higher anti-tubercular activity was observed with prominent binding affinity of -11.8 kcal/mol. Therefore, compound 3 could serve as a template structure to designed compounds with more efficient activities. The outcome of this research is recommended for pharmaceutical and medicinal chemists to design and synthesis more potent compounds with prominent anti-tubercular activities using the model designed in this study.