Isolation, Characterization, Molecular Docking, and ADMET Analysis of a Phenolic Compound from Ethanol Extract of 𝐴𝑟𝑡𝑜𝑐𝑎𝑟𝑝𝑢𝑠 ℎ𝑖𝑟𝑢𝑠𝑡𝑢𝑠 Leaves for Antidiabetic Potential

Artocarpus hirsutus is a common plant used by tribal people for its high medicinal value. The present study aimed at the isolation, characterization, computational molecular docking and ADMET assessment of isolated phytocompound from Artocarpus hirsutus leaves. Sequential solvent extraction and column chromatography were used for isolation and HPTLC, FT-IR, proton NMR, carbon NMR, HMBC and LC-MS/MS were employed to characterize the isolated bioactive compound. Thereafter in silico molecular docking (AutoDock Vina) and drug likeness (ADMET Lab ۳.۰) were computed. Based on spectral analysis the isolate was elucidated as phenolic compound (۳S, ۵S)-۱, ۳, ۴, ۵-tetrahydroxycyclohexane-۱-carboxylic acid. This compound was isolated from Artocarpus hirsutus for the first time. In silico molecular docking confirmed that a stable complex was formed with pancreatic alpha-amylase (۴W۹۳) through hydrogen bonding and van der Waals interactions, indicating potential inhibitory activity relevant to diabetes management. ADMET predictions showed that isolated biologically active compound possesses a promising physicochemical and pharmacokinetic profiles, along with an absence of significant toxicity, all in accordance with Lipinski’s rule of five. Overall, these findings emphasize the inhibitory effect of quinic acid on alpha amylase (۴W۹۳). However, to fully assess its effects and to advance the optimization and development, further in vivo studies are necessary.

کلیدواژه ها:

FTIR ، LC-MS/MS ، pancreatic alpha amylase ، Hydrogen bonding ، Lipinski’s rule