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  • Ký hiệu PL/XG: 615
    Nhan đề: Sàng lọc các cấu trúc phân tử nhỏ có khả năng ức chế hoạt tính Interleukin 6 trong điều trị viêm khớp dạng thấp /
DDC 615
Tác giả CN Thái, Khắc Minh
Nhan đề Sàng lọc các cấu trúc phân tử nhỏ có khả năng ức chế hoạt tính Interleukin 6 trong điều trị viêm khớp dạng thấp / Thái Khắc Minh, Trần Quế Hương, Lê Minh Trí
Tóm tắt 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, contributing to the formation of Pannus membrane, stimulating of adult osteoclasts, in turn, increase in IL-6 levels is associated with the severity 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.
Thuật ngữ chủ đề Nghiên cứu kỹ thuật -- Việt Nam
Từ khóa tự do Phân tử
Từ khóa tự do Interleukin
Từ khóa tự do Viêm khớp
Tác giả(bs) CN Trần, Quế Hương
Nguồn trích Tạp chí Dược học 2018tr. 45-48 Số: 12
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005201912041556
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0091 0
039|y20191204155617|zthienvan
082 |a615
100 |aThái, Khắc Minh
245 |aSàng lọc các cấu trúc phân tử nhỏ có khả năng ức chế hoạt tính Interleukin 6 trong điều trị viêm khớp dạng thấp / |cThái Khắc Minh, Trần Quế Hương, Lê Minh Trí
520 |aThis 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, contributing to the formation of Pannus membrane, stimulating of adult osteoclasts, in turn, increase in IL-6 levels is associated with the severity 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.
650 |aNghiên cứu kỹ thuật |z Việt Nam
653 |aPhân tử
653 |aInterleukin
653 |aViêm khớp
700 |aTrần, Quế Hương
773 |tTạp chí Dược học |d2018|gtr. 45-48|i12
890|c1|a0|b0|d11
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