Elucidating the efficacy of plant-derived triterpenoids for treating urinary tract infections: insights from experimental investigation, quantum chemical analysis, and molecular docking

Abstract Urinary tract infections persist as recurring maladies in human health, triggered by diverse bacterial species. The rise of antibiotic resistance necessitates novel therapeutic agents. This investigation delves into the experimental and theoretical exploration of three compounds—Methyl ganoderate B (A1), 12-acetoxy-15-hydroxy-3,7,11,23-tetraoxolanost-8-en-26-oic acid (A2), and 15-hydroxy-3,7,11,23-tetraoxolanost-8,20-dien-26-oic acid (A3)—via Density Functional Theory (DFT). Leveraging geometrical optimization, spectroscopic (FT-IR, LC–MS) analysis, electronic property studies in polar (water) and non-polar (cyclohexane) solvents, we uncover their solvent-dependent stability and reactivity. Quantum descriptors reveal A1’s elevated reactivity (−7.113 eV energy gap), while A2 showcases enhanced stability (−4.981 eV energy gap). Molecular docking investigations employing significant Escherichia coli adhesion proteins (PDB: 5LNE and 5LNE) spotlight the compounds’ superior binding affinities over the standard drug (sulfamethoxazole). ADMET studies unveil the compounds’ enhanced druglikeness against E. coli -caused urinary tract infections. Notably, predicted toxicity evaluation assigns A1, A2, and A3 LD50 values of 5000 mg/kg, 6802 mg/kg, and 500 mg/kg, respectively, aligning with toxicity classes 5, 6, and 4. Demonstrating non-hepatotoxic, non-cytotoxic, non-carcinogenic, and non-mutagenic attributes, this study underlines the substantial potential of the investigated compounds as robust agents against urinary tract infections.