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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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