Activity of Secondary Metabolites of Momordica Charantia as a DNA Gyrase Inhibitor of Helicobacter Pylori: Homology Modelling and Molecular Docking
Helicobacter pylori can induce gastritis, ulcers, and gastric cancer. H. pylori is also responsible for causing oropharynx, endocrine, respiratory, central nervous system, eye, and reproductive system diseases. Treatment of H. pylori includes relieving gastritis or pain but this is not specific for H. pylori. Therefore, it is necessary to develop drugs of new therapeutic molecules to treat H. pylori. The purpose of this study was to determine which metabolite compounds from the Momordica charantia plant could provide activity as a DNA gyrase inhibitor. The target protein used in this study was prepared using the homology modeling method with the SWISS-MODEL web tools. Secondary metabolite compounds of M. charantia were processed using SwissADME web tools to find predictions for their pharmacokinetic profiles. The secondary metabolite compounds used for molecular docking using autodock 4.2 were compounds in the BOILED-Egg method range. From the homology modeling results, the quaternary structure quality estimate was 0.57 and the global mean quality estimate was 0.52. From the BOILED-Egg, six compounds were predicted to have good bioavailability. The molecular docking found that diosgenin had the lowest binding free energy (-5.35 kcal/mol) and inhibition constant (119.52 uM), so it was predicted that diosgenin could be used as an inhibitor of DNA gyrase in H. pylori.
Keywords: Helicobacter pylori, DNA gyrase, Momordica charantia, homology modelling, molecular docking
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