Preliminary assessment of potential herb drug interaction between Momordica charantia and Sitagliptin – An in silico predictive analysis

Herbal medicines are often used alongside conventional drugs in managing chronic diseases, such as type 2 diabetes mellitus (T2DM). Momordica charantia (bitter melon) is valued for its hypoglycemic activity, while sitagliptin, a dipeptidyl peptidase-4 (DPP-4) inhibitor, is a well-established oral antidiabetic. With overlapping use, assessing potential herb–drug interactions (HDIs) is essential for therapeutic safety and efficacy. This study aimed to explore whether Momordica charantia could affect sitagliptin’s pharmacokinetics. An in silico molecular docking workflow was employed to predict the interactions between major Momordica charantia phytoconstituents and sitagliptin-related pharmacological targets. Phytochemical structures were retrieved from PubChem, energy-minimized, and docked to human DPP-4 (PDB ID: 6B1E) using AutoDock Vina. Binding affinities, hydrogen bonds, and interaction residues were analyzed through LigPlot+ . Then an in-depth analysis was conducted on the points related to drug interactions. Phytochemicals, particularly charantin and momordicoside derivatives, showed moderate-to-high binding affinities toward targets relevant to sitagliptin’s mechanism of action, suggesting possible modulation of drug disposition and enzymatic interactions. The computational results obtained from docking and binding analysis would serve as predictive assumption for the compound’s effect when administered biologically. Findings indicate that Momordica charantia may influence sitagliptin’s pharmacological profile. Further validation via in vivo models, human studies, and molecular dynamics simulations is required to determine the clinical significance and guide safe integration in T2DM management.