3D-quantitative structure–activity relationship and docking studies of coumarin derivatives as tissue kallikrein 7 inhibitors

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成果类型：

期刊论文

作者：

Zheng, Xin;He, Mengxi;Tan, Xiao*;Zheng, Jun;Wang, Fangyu;...

通讯作者：

Tan, Xiao;Liu, Sen

作者机构：

[Tan, Xiao; He, Mengxi; Liu, Sen; Zheng, Xin; Tan, X; Liu, S] China Three Gorges Univ, Coll Med Sci, Yichang 443002, Peoples R China.

[Tan, Xiao; He, Mengxi; Liu, Sen] China Three Gorges Univ, Hubei Key Lab Tumor Microenvironm & Immunotherapy, Yichang, Peoples R China.

[Tan, Xiao; Zheng, Jun] China Three Gorges Univ, Inst Hepatopancreatobilary Surg, Yichang, Peoples R China.

[Wang, Fangyu] Hengyang Normal Univ, Coll Life Sci & Environm, Hengyang, Peoples R China.

通讯机构：

[Tan, X; Liu, S] C

China Three Gorges Univ, Coll Med Sci, Yichang 443002, Peoples R China.

语种：

英文

关键词：

inhibitor design;kallikrein;quantitative structure–activity relationship;serine proteases

期刊：

Journal of Pharmacy and Pharmacology

ISSN：

0022-3573

年：

2017

卷：

期：

页码：

1136-1144

DOI：

10.1111/jphp.12751

基金类别：

National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [81602743, 31670768]; National Natural Science Foundation of Hubei Province [D20161204]; China Three Gorges University [2015KZL04, KJ2014B070]; Scientific Research Fund of the Hunan Provincial Education DepartmentHunan Provincial Education Department [13A009]

机构署名：

本校为其他机构

院系归属：

生命科学与环境学院

摘要：

Objectives: Kallikrein 7 (KLK7) is a secreted serine protease that plays important roles in skin desquamation and tumour progression, which makes it an attracting drug target. To guide the design of KLK7 inhibitors, a series of coumarin-based inhibitors were used to perform 3D-quantitative structure–activity relationship analysis. Methods: 3D conformations of 37 inhibitors were generated and used to construct CoMFA and CoMSIA models. Then a complex model between the inhibitors and KLK7 was built with molecular docking. Key findings: With the t...

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3D-quantitative structure–activity relationship and docking studies of coumarin derivatives as tissue kallikrein 7 inhibitors

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