Please use this identifier to cite or link to this item: https://dspace.ctu.edu.vn/jspui/handle/123456789/54722
Title: Sàng lọc các cấu trúc phân tử nhỏ có khả năng ức chế hoạt tính interleukin 6 trong điều trị viêm khớp dạng thấp
Authors: Thái, Khắc Minh
Trần, Quế Hương
Lê, Minh Trí
Keywords: Interleukin 6
Rheumatoid arthritis
3D-pharmacophore
Issue Date: 2018
Series/Report no.: Tạp chí Dược học;Số 512 .- Tr.45-48
Abstract: This study on development of in silico approaches for screening small-sized molecules capable of inhibiting IL-6 activity to find the way for the design and synthesis of the next generational rheumatoid arthritis agents is that interleukin 6 (IL-6) affects the joints through the production of vascular endothelial growth factor, contnbuting to the formation of Pannus membrane, stimulating of adult osteoclasts, in turn, increase in IL-6 levels is associated with the seventy and progression of the disease, and on the other hand, yet no small molecular inhibitors of IL-6 are available. Based on the IL6/IL6-receptor interaction and IL6/TLA interaction, a 3D-pharmacophore model for IL-6 inhibitor was created. Molecular docking were also performed on IL-6. A database of 128.452 compounds were subjected to virtual screening by the proposed in silico models. By screening through pharmacophore and molecular docking models, 50 compounds were successfully docked on IL-6 with scored ≤ - 20kJ/mol. Analysis of the interactive capacity of successfully docked compounds with Important residues detected 10 hits for IL-6 inhibitors. Running molecular dynamic simulation for Risedronate natri (DB00884) showed the compound had high binding energy to IL-6.
URI: https://dspace.ctu.edu.vn/jspui/handle/123456789/54722
ISSN: 0866-7861
Appears in Collections:Dược học

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