Computational Discovery of Potent and Bioselective Protoporphyrinogen IX Oxidase Inhibitor via Fragment Deconstruction Analysis

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成果类型：

期刊论文

作者：

Hao, Ge-Fei;Zuo, Yang;Yang, Sheng-Gang;Chen, Qian;Zhang, Yue;...

通讯作者：

Yang, Guang-Fu;Xi, Zhen

作者机构：

[Yang, Sheng-Gang; Yang, Guang-Fu; Zhang, Yue; Yin, Chun-Yan; Zuo, Yang; Hao, Ge-Fei; Chen, Qian] Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Hubei, Peoples R China.

[Xi, Zhen; Niu, Cong-Wei] Nankai Univ, State Key Lab Elementoorgan Chem, Tianjin 300071, Peoples R China.

[Xi, Z; Yang, GF; Yang, Guang-Fu; Xi, Zhen] Collaborat Innovat Ctr Chem Sci & Engn, Tianjin 300072, Peoples R China.

通讯机构：

[Yang, Guang-Fu; Xi, Z; Yang, GF] C

[Xi, Zhen] N

Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Hubei, Peoples R China.

Nankai Univ, State Key Lab Elementoorgan Chem, Tianjin 300071, Peoples R China.

Collaborat Innovat Ctr Chem Sci & Engn, Tianjin 300072, Peoples R China.

语种：

英文

关键词：

fragment;PPO;enzyme inhibitors;herbicides;bioselectivity

期刊：

JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

ISSN：

0021-8561

年：

2017

卷：

期：

页码：

5581-5588

DOI：

10.1021/acs.jafc.7b01557

基金类别：

National Key Technologies RD ProgramNational Key Technology R&D Program [2014BAD20B01]; National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [21332004, 21402059]

机构署名：

本校为第一且通讯机构

院系归属：

化学学院

摘要：

Tuning the binding selectivity through appropriate ways is a primary goal in the design and optimization of a lead toward agrochemical discovery. However, how to achieve rational design of selectivity is still a big challenge. Herein, we developed a novel computational fragment generation and coupling (CFGC) strategy that led to a series of highly potent and bioselective inhibitors targeting protoporphyrinogen IX oxidase. This enzyme plays a vital role in heme and chlorophyll biosynthesis, which has been proven to be associated with many drugs and agrochemicals. However, existing agrochemicals...

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Computational Discovery of Potent and Bioselective Protoporphyrinogen IX Oxidase Inhibitor via Fragment Deconstruction Analysis

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