Docking and Molecular Dynamics Simulation Of Compound From Dragons Fruit (Hylocereus polyrhizus)Againts Nadh-Dependent Enoyl-Acp Reductase (INHA) As Antituberculosis

TB is an infectious infectious disease caused by MTB bacteria (H37Rv), which can infect human organs such as lungs, bones, brain. Referring to the WHO global TB Report 2020, 10 million people in the world suffer from TB and it causes 1.2 million people to die in one year. This study aims to determine and obtain a lead compound that is active in inhibiting the InhA enzyme as an antituberculosis. The methods used in this study include docking, molecular dynamics simulation, MMGBSA analysis. The steps involved include ligand preparation, geometry optimization, target protein preparation, docking validation, test ligand molecular docking simulation, molecular dynamics simulation.
Docking simulation of 29 test compounds, obtained the results of the best 6 compounds with ligand codes AAM, STI, ERG, BSI, BAM, and CAM which were carried out to the
molecular dynamics simulation stage. The best results with more negative bond energy values than the comparison ligand were obtained on the STI ligand (Stigmasterol).

Keywords: Tuberculosis, Molecular Dynamics, NADH Enzyme, Docking, Chemical Compounds of Dragon Fruit Skin