Isolation, structural elucidation, and integrated biological and computational evaluation of antidiabetic labdane diterpenes from Curcuma zedoaria rhizomes

ADMET and toxicity predictions indicated that CZ1 and CZ4 had favorable safety and pharmacokinetic profiles, whereas CZ2 and CZ3 posed higher toxicity risks, with CZ3 also showing potential CYP3A4 inhibition. These findings suggest that CZ1 and CZ4 hold significant potential as novel α-glucosidase inhibitors (AGIs), supporting their further development as safe and effective antidiabetic agents. Moreover, the structural features of CZ1, particularly its hydrogen bonding and hydrophobic interactions, contribute to its enhanced binding affinity and stability within the enzyme's active site. Similarly, CZ4's favorable interactions and pharmacokinetic properties reinforce its potential as a promising AGI candidate, warranting further optimization for drug development.