Sàng lọc in silico các cấu trúc phân tử nhỏ ức chế hoạt tính interleukin-17A trong điều trị các bệnh tự miễn

The development of IL-17A inhibitors is a new method in the treatment of autoimmune diseases. In this study, in silico models for screening small molecular structures capable of inhibiting IL-17A activity are developed to design new medicines for autoimmune diseases.

The study built four 3D-pharmacophore models and performed docking process on IL-17A and its receptor. Virtual screening from 22.951.220 substances were conducted based on the developed in silico models. A total of 1.565 compounds matched the 3D-Pharmacophore models, with 1.550 ligands successfully docked, and 5 compounds molecular dynamically simulated and initially showing a high potential for inhibiting IL-17A activity.

Keywords: IL-17A, in silico, virtual screening, 3D-Pharmacophore, docking, molecular dynamics simulations.