Harnessing Nature: Computational and Experimental Insights Into Ipomoea obscura Metabolites for Bladder Cancer...

Ipomoea obscura (L.), a medicinal plant from the Convolvulaceae family, has been traditionally used to treat various ailments. This study evaluated the in vitro cytotoxicity of its ethanolic leaf extract against human bladder cancer T24 cells and investigated its phytochemical constituents through computational methods. The extract exhibited dose-dependent cytotoxicity with an IC₅₀ of 82.10 µg/mL, comparable to doxorubicin (75.04 µg/mL). Among 35 screened phytocompounds, kaempferol, oleic acid, and ursodeoxycholic acid showed strong binding affinity toward carbonic anhydrase IX (CA IX), with Glide docking scores ranging from -8.86 to -6.96 kcal/mol. These compounds formed stable Zn²⁺ coordination and hydrogen-bonding interactions within the CA IX active site. Molecular dynamics simulations confirmed the stability of the ligand-protein complexes, and MM/GBSA analysis revealed favourable binding free energies. These findings indicate that the ethanolic leaf extract of I. obscura possesses anticancer activity against bladder cancer cells, potentially mediated through CA IX inhibition. Kaempferol, oleic acid, and ursodeoxycholic acid are likely contributors and warrant further investigation for their therapeutic potential in cancer treatment.