Dòng Nội dung
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Nghiên cứu tìm kiếm các phân tử nhỏ có khả năng ức chế thụ thể Interleukin 1 Typ 1 / Lê Minh Trí, Phạm Nguyễn Khải Hoàn, Nguyễn Ngọc Lê, Thái Khắc Minh // Tạp chí Dược học . - 2019. - tr. 43-48. - ISSN:



Ký hiệu phân loại (DDC): 615
With regard that interleukin-1β (IL-1β) is a member of the IL-1 family of cytokines which is an important mediator of inflammatory and immune response and IL-1RI receptor of IL-1β is relevant to many inflammatory diseases, and three proteins inhibiting IL-1β are comercially approved… some 3D pharmacophores and molecular modellings were developed to figure out IL-1β inhibitors by inhibiting IL-1β:IL-1RI interactions. A total of six 3D-pharmacophore models for IL-1RI including 3 models at D1-D2 domain junction and 3 models at D2 domain were created and molecular docking modellings were also performed. The virtual screening using the developed models on Drug Bank database of 7.616 items resulted in 224 coumpounds for D1-D2 domain junction site, and also, 199 compounds for D2 domain site were obtained and docked successfully. Further, the functional score on 5 compounds with the best score at each site was analyzed. Larger databases should be screened with the models and more molecular dynamics simulation or in vitro, in vivo experiments should be done to develop novel small-molecule IL-1β inhibitors.
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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 // Tạp chí Dược học . - 2018. - tr. 45-48. - ISSN:



Ký hiệu phân loại (DDC): 615
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.
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