Pharmacokinetic Studies and Molecular Docking Studies of the Anti-Ulcer Potential of Musa Sapientum Phytocompunds

Peptic ulcer disease (PUD) remains a global health challenge, exacerbated by rising antibiotic resistance in Helicobacter pylori and the adverse effects associated with long-term use of standard proton pump inhibitors (PPIs). This study investigates the anti-ulcer potential of phytocompounds derived from Musa sapientum (banana plant) through molecular docking and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profiling, targeting three key ulcer-associated proteins: the beta-1 adrenergic receptor (2VT4), histamine H2 receptor (2XZB), and gastric H+/K+-ATPase (5YLU). Molecular docking simulations revealed that several phytochemicals, notably Epicatechin, Gallocatechin, Squalene, and 1,8-Diethoxyanthracene-9,10-dione, displayed strong binding affinities comparable to or exceeding those of conventional drugs such as Lansoprazole and Omeprazole. Drug-likeness screening using Lipinski’s, Ghose, Veber, Egan, and Muegge rules showed that most active compounds, particularly Epicatechin and Gallocatechin, fulfilled all major criteria for oral bioavailability. ADMET analysis further supported their candidacy as drug leads, revealing high intestinal absorption, minimal cytochrome P450 enzyme inhibition, and no predicted hepatotoxicity or mutagenicity. Although 1,8-Diethoxyanthracene-9,10-dione demonstrated strong docking scores, its positive AMES test and predicted hepatotoxicity raise safety concerns. In contrast, Epicatechin and Gallocatechin combined efficacy, pharmacokinetic favorability, and safety, making them the most promising candidates for anti-ulcer drug development. These findings support the ethnomedicinal use of Musa sapientum in gastrointestinal disorders and demonstrate the potential of its bioactive constituents as novel anti-ulcer agents. The integration of molecular docking and ADMET tools provided a cost-effective and robust approach for early-phase drug discovery. Further in vitro and in vivo validations are recommended to confirm the therapeutic promise of these phytocompounds.