VIRTUAL SCREENING VIETNAMESE NATURAL PRODUCTS FOR TREATMENT OF DIABETES MELLITUS

Tóm tắt

Medicinal plants have been known and used as a rich source of therapeutic agents all over the world. It has been known that several natural products are important treatments against diabetes mellitus. Human islet amyloid peptide (hIAPP1–37) aggregation is an early step in diabetes mellitus because hIAPP aggregates in type II diabetics to form oligomers that interfere with beta-cell function, eventually leading to the loss of insulin production. In this study, we have collected 342 compounds derived from Vietnamese natural products and investigated their binding affinity to hIAPP1–37 peptide using molecular docking technique. The results show that five drug candidates with the strongest binding affinity are Solasodine (-9.4 kcal/mol), Diosgenin (-9.2 kcal/mol), Sarsasapogenin (-9.1 kcal/mol), Peiminine (-8.9 kcal/mol) and Hecogenin (-8.7 kcal/mol). Among them, Solasodine forms the hydrogen bond with the amino acids Arg11, Hecogenin also creates the hydrogen bond with Asn31, meanwhile Peiminine had two hydrogen bonds with Asn22 and Asn31. Hydrophobic interactions formed by these compounds with residues Arg11, Phe15, Asn21, Ala25 were found to be essential for the stability of the ligand–protein complex.