Diabetes mellitus, characterized by high blood sugar levels, is a growing global health problem, posing major challenges to individuals and public health systems. This study examines Kaempferol derivatives as potential inhibitors of diabetes receptors using molecular modeling techniques such as ADMET, QSAR, pLogIC50, and molecular docking. Our analysis shows that ligands 06, 07, and 09 have strong binding affinities to the human CYP3A4 enzyme bound to metformin (PDB ID: 5G5J), with values between -9.8 and -10.0 kcal/mol, and to human dipeptidyl peptidase-IV (PDB ID: 4A5S), with values between -8.3 and -8.6 kcal/mol. In comparison, Metformin has binding energies of -4.9 kcal/mol for human CYP3A4 and -5.3 kcal/mol for human dipeptidyl peptidase-IV. Drug similarity and ADMET predictions suggest that these Kaempferol derivatives are likely non-carcinogenic, non-hepatotoxic, and highly soluble. These findings indicate that Kaempferol derivatives could be promising anti-diabetic agents. However, further investigations from computational to in vitro or in vivo are required.
Go Back