This study focuses on identifying safer and more effective natural compounds, specifically those found in the widely known medicinal plant Centella asiatica. The chemical constituents examined were extracted from Centella asiatica, a species native to tropical regions of Australia, Asia, Africa, and the islands of the western Pacific Ocean. These compounds are primarily pentacyclic triterpenoid analogs and are known for their diverse biological activities, including antimicrobial, anticancer, wound-healing, neuroprotective, anti-inflammatory, insecticidal, and antioxidant properties.

The main objective of the research is to perform molecular docking of selected Centella asiatica constituents against the gastric H⁺/K⁺ ATPase protein (PDB ID: 2ZXB) and compare their docking results with that of omeprazole, a standard antiulcer drug. To conduct the docking study, advanced tools for virtual screening and drug design were employed, including PyRx, Discovery Studio Visualizer (DSV), and SwissDock.

Docking analysis revealed that the binding scores of all 46 Centella asiatica constituents ranged from -7.4 to -17 kcal/mol at the protein’s active site. Among these, asiaticoside-B exhibited significant interaction with key amino acid residues such as Asparagine (ASN A 138), Aspartic acid (ASP A 137), Tyrosine (TYR A 799, TYR A 925, TYR A 928), Isoleucine (ILE A 814), Glycine (GLY A 812), and Cysteine (CYS A 813). The study successfully identified the binding sites, activity, and affinity scores of various chemical constituents from Centella asiatica. Overall, the findings suggest that these compounds possess notable antiulcer activity.