Isolation structural characterization and molecular docking analysis of bioactive phytoconstituents from Hiptage madablota Gaertn root as human pancreatic lipase inhibitors

This study explores the phytochemical profile and computationally predicted interaction potential with human pancreatic lipase of the ethanol extract of Hiptage madablota Gaertn., a plant of ethnopharmacological relevance. High-performance thin-layer chromatography (HPTLC) analysis revealed the presence of six distinct phytoconstituents, including bioactive standards such as quercetin and gallic acid. Notably, three compounds—tentatively assigned as icos-10-enoic acid (HM-1), 2-(hexadecyloxy)-6-(hydroxymethyl)-tetrahydro-2 H-pyran-3,4,5-triol (HM-2), and kaempferide (HM-3)—were putatively identified in this extract. Molecular docking simulations against human pancreatic lipase (PDB ID: 2PPL), a key enzyme in lipid metabolism and a validated therapeutic target in obesity, predicted potential binding interactions for all three compounds. Particularly, HM-2 and HM-3 showed moderate to high docking scores, indicating their potential to interact with the pancreatic lipase binding site; however, these computational findings do not establish enzyme inhibition or reduction of intestinal fat absorption. In silico ADMET (absorption, distribution, metabolism, excretion, and toxicity) analysis predicted generally favorable pharmacokinetic and toxicity profiles; however, these findings remain computational predictions and require experimental confirmation. Collectively, these findings highlight Hiptage madablota as a potential source of phytoconstituents warranting further investigation for their interaction with pancreatic lipase and possible relevance to obesity-related mechanisms. The present study does not experimentally establish pancreatic lipase inhibitory or anti-obesity activity of the isolated compounds, and further biochemical, in vivo, and clinical investigations are required to validate these computational observations and assess their therapeutic relevance and safety.