Computational docking study of multitarget bioactive compounds in Indonesia traditional herbal medicine for tuberculosis therapy

Abstract

Introduction: Tuberculosis (TB) is one of the leading infectious diseases in the world. It is commonly infected by Mycobacterium tuberculosis (TB) and can rapidly spread through droplet transmission. Poverty and malnutrition cause immunodeficiency, and thus, it increases the risk factor for TB. Indonesia traditional herbal medicine, jamu, has been using for long time to treat diseases involving TB. This research makes new jamu formulation from Curcuma xanthorrhiza Roxb., Tamarindus indica L., Citrus aurantifolia, and Zingiber officinale var. rubrum and analyzes the formulation with docking method. Materials and Methods: Protein targets used were from human matrix metallopeptidase 1 and Src and form MTB PknB and catalase-peroxidase. Compound-target proteins and protein-protein docking were conducted by PatchDock and FireDock. Results and Discussion: The docking results were analyzed and visualized using LigPlot+ and PyMoL. Lipinski’s rule and toxicity were checked by SwissADME and AdmetSAR. The result showed that 6 compounds from 223 compounds (not 222 compounds, but 223 compounds) analysed could play as multitarget compounds inhibiting four target proteins. In addition, two compounds were found which could change the binding location of Src and PknB coproteins. Conclusion: According to the results, the new jamu formulation has the potential to utilize as TB therapy.