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：

coumarin derivative;kallikrein inhibitor;stratum corneum chymotryptic enzyme;coumarin derivative;kallikrein;KLK7 protein, human;allosterism;Article;binding affinity;comparative molecular field analysis;comparative molecular similarity indices analysis;controlled study;drug conformation;drug mechanism;drug protein binding;enzyme activity;enzyme binding;hydrophobicity;IC50;molecular docking;prediction;quantitative structure activity relation;antagonists and inhibitors;chemical phenomena;chemistry;conformation;drug design;human;molecular model;quantitative structure activity relation;Coumarins;Drug Design;Humans;Hydrophobic and Hydrophilic Interactions;Kallikreins;Models, Molecular;Molecular Conformation;Molecular Docking Simulation;Quantitative Structure-Activity Relationship

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：

The authors want to thank Professor Qing Deng (China Three Gorges University) for her help in statistical analyses, thank Lin Li and Jiangping Du (China Three Gorges University) for helpful discussions. This work was financially supported by the National Natural Science Foundation of China (grant numbers 81602743, 31670768); Hubei Province (grant number D20161204); China Three Gorges University (grant numbers 2015KZL04, KJ2014B070); and the Scientific Research Fund of the Hunan Provincial Education Department (grant number 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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