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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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