Trang chủNghiên cứu sàng lọc ảo các chất có khả năng ức chế hoạt tính interleukin-18
Tác giả: Nguyễn Quốc Thái, Nguyễn Sỹ Tịnh Thùy, Trần Thị Thuý Nga, Trương Lê Mỹ Ngọc, Võ Thanh Phương, Huỳnh Nhật Lễ Phạm Đình Long Hưng, Thái Khắc Minh, Lê Minh Trí1,
TÓM TẮT
This study aims to develop models for the virtual screening of IL-18 inhibitors based on the interaction between IL-18 and its receptor IL-18Rα. The results hopefully can contribute to design and synthesis of novel medicines for autoimmune and inflammatory diseases. With IL-18/IL-18Rα 3D-structures, 3D-pharmacophore modeling, molecular docking, and molecular dynamics simulations were performed on 147.158 structures from Drugbank and structural fragments libraries. The results showed that the compound DB02025 for site 1 of IL-18 is highly potential for the development of immunosuppressant drugs.
Keywords: IL-18, in silico, 3D-pharmacophore, docking, molecular dynamics simulation.