Molecular Docking Analysis of Flavonoid from Strobilanthes crispus L. as Potential Inhibitors of Mycobacterium tuberculosis Targeted Proteins

Tuberculosis is the 13th leading cause of death worldwide and the major initiator of mortality reported from a single infectious agent (WHO, 2021). The COVID-19 pandemic has increased awareness about the vulnerability of tuberculosis sufferers to the SARS-CoV-2 virus due to possessing compromised immune systems. Since Multidrug Resistant Tuberculosis (MDR-TB) accounts for 78% of the 10 million total cases identified globally, there is an urgent need to develop new anti-tuberculosis drugs. Flavonoid compounds are promising in counteracting antibiotic resistance and enhancing the efficacy of existing anti-tuberculosis treatments. Therefore, this study aimed to conduct a molecular docking analysis of two flavonoid compounds (quercetin and catechin) obtained from Strobilanthes crispus L. as potential inhibitors of Mycobacterium tuberculosis target proteins using the AutoDock Vina program. The results showed that quercetin was a potent inhibitor of the targeted proteins of M. tuberculosis. Furthermore, it produced the highest docking scores of -8.0, -9.2, and -8.0 kcal/mol as well as inhibition constants of 1.345, 0.177, and 1.345 μM for β-ketoacyl-ACP Reductase (PDB ID:1UZN), Enoyl-Acyl Carrier Protein Reductase (PDB ID:2X23), and Protein Kinase G (PDB ID:2PZI), respectively. Based on the obtained molecular docking data, the efficacy of quercetin in inhibiting targeted protein activity should be further tested.