Open AccessIn Silico Evaluation of Gossypium Hirsutum Phytoconstituents against Gastric H+/K+-ATPASE
Methods: Seventeen phytoconstituents of G. hirsutum were selected for molecular docking against the gastric H+/K+-ATPase structure obtained from the Protein Data Bank (PDB ID: 5YLU). Ligands and protein were prepared using appropriate molecular modelling tools, and docking was performed using AutoDock Vina through PyRx. Protein-ligand interactions were subsequently examined using BIOVIA Discovery Studio Visualizer. Physicochemical and drug-likeness characteristics were evaluated using SwissADME. Results: The docking study will identify phytoconstituents exhibiting favorable predicted binding affinities toward gastric H+/K+-ATPase. The compounds showing the most favorable docking scores and relevant interactions with the receptor will be considered priority candidates for further investigation. Drug-likeness analysis will provide additional information regarding their physicochemical properties and compliance with commonly used medicinal-chemistry filters. Conclusion: The proposed computational investigation provides a preliminary structure-based assessment of G. hirsutum phytoconstituents against gastric H+/K+-ATPase. Compounds demonstrating favorable docking profiles may serve as candidates for subsequent experimental evaluation. However, molecular docking predictions alone cannot establish antiulcer efficacy, pharmacological activity, bioavailability, or safety and therefore require validation through appropriate in vitro and in vivo studies.