Programme

O.6 -- Oral, VCTP-48

Date: Monday, 31 July 2023

Time: 16:50 - 17:15

Top-leads from Vietnamese natural products for treatment of diabetes mellitus: molecular docking, steered molecular dynamics study and umbrella sampling

Nguyen Hoang Linh (1,2), Linh Tran (1,2*)

(1) Institute of Fundamental and Applied Sciences, Duy Tan University, Ho Chi Minh City 700000, Vietnam (2) Faculty of Natural Sciences, Duy Tan University, Da Nang City 550000, Vietnam

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 and their mature tetramer fibril via virtual screening using molecular docking method, steered molecular dynamics and umbrella sampling. The results of potential mean force of the ligands and fibrils obtained from umbrella sampling simulations show that four top binding compounds with the strongest binding affinity are Dracorubin (-8.27 kcal/mol), Amentoflavone (-6.72 kcal/mol), Sarsasapogenin (-5.02 kcal/mol), and Diosgenin (-5.07 kcal/mol).

Presenter: Tran Linh