Discovery of 5-(1-benzyl-1H-imidazol-4-yl)-1,2,4-oxadiazole derivatives as novel RIPK1 inhibitors via structure-based virtual screening

被引：0

作者：

Yu, Yanzhen ^{[1
]}

Hu, Yunzhen ^{[2
]}

Yan, Huihui ^{[1
]}

Zeng, Xin ^{[1
]}

Yang, Haodong ^{[3
]}

Xu, Lei ^{[4
]}

Sheng, Rong ^{[1
,3
]}

机构：

[1] Zhejiang Univ, Coll Pharmaceut Sci, Hangzhou 310058, Peoples R China

[2] Zhejiang Univ, Sch Med, Affiliated Hosp 1, Dept Clin Pharm, Hangzhou, Peoples R China

[3] Zhejiang Univ, Jinhua Inst, Jinhua, Peoples R China

[4] Jiangsu Univ Technol, Inst Bioinformat & Med Engn, Sch Elect & Informat Engn, Changzhou, Peoples R China

来源：

DRUG DEVELOPMENT RESEARCH | 2024年 / 85卷 / 05期

关键词：

molecular dynamics; RIPK1; inhibitors; virtual screening; INTERACTING PROTEIN-1 RIP1; HIGHLY POTENT; CELL-DEATH; KINASE; PHOSPHORYLATION; IDENTIFICATION;

D O I：

10.1002/ddr.22235

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

RIPK1 plays a key role in necroptosis and is associated with various inflammatory diseases. Using structure-based virtual screening, a novel hit with 5-(1-benzyl-1H-imidazol-4-yl)-1,2,4-oxadiazole scaffold was identified as an RIPK1 inhibitor with an IC50 value of 1.3 mu M. Further structure-activity relationship study was performed based on similarity research and biological evaluation. The molecular dynamics simulation of compound 2 with RIPK1 indicated that it may act as a type II kinase inhibitor. This study provides a highly efficient way to discover novel scaffold RIPK1 inhibitors for further development.

引用

页数：11

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