In-silico Evaluation of Hexagamavunon Analogs for Antibacterial Activity Against <i>Helicobacter pylori</i> http://www.doi.org/10.26538/tjnpr/v7i9.8
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Abstract
Helicobacter pylori (H. pylori) infection has been associated with gastric cancer. Antibiotic resistance has reached dangerous levels. Therefore, finding new anti-effective drugs against H. pylori is crucial. This study evaluated the potential of hexagamavunon (HGV) analogs as anti-H. pylori drugs through molecular docking. The AutoDock Vina program was used in the molecular tethering process. The ligands (HGV analogs), were docked to the shikimate kinase enzyme (PDB ID: 3N2E) and urease (PDB ID: 1E9Y) as the targets in inhibiting H. pylori. The parameter observed was the ligands' binding energy (kcal/mol) compared to native ligands. The results of molecular docking of the shikimate kinase enzyme showed that the binding energies of A6 (-10.7), A7 (-9.9), and A11 (-9.9) were lower compared with native ligand binding energy (-9.8). Also, the binding energy of the urease enzyme with A6 (-7.5), A7 (-8.1), and A11 (-7.7) was lower than the binding energy of the urease with native ligand (-3.4). Low binding energy correlated with the strength of the bonds between ligands and receptors. HGV analogs, A6, A7, and A11, have higher anti-H. pylori potential than other analogs because they have the lowest binding energies. Further in vitro research is needed to evaluate the potential of HGV analogs as anti-H. Pylori agents.
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