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Structure-activity relationships of diphenyl-ether as protoporphyrinogen oxidase inhibitors: insights from computational simulations

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成果类型:
期刊论文
作者:
Hao, Ge-Fei;Tan, Ying;Yu, Ning-Xi;Yang, Guang-Fu*杨光富
通讯作者:
Yang, Guang-Fu
作者机构:
[Yang, Guang-Fu; Yu, Ning-Xi; Tan, Ying; Hao, Ge-Fei] Cent China Normal Univ, Key Lab Pesticide & Chem Biol, Minist Educ, Coll Chem, Wuhan 430079, Hubei, Peoples R China.
[Yang, Guang-Fu] Cent China Normal Univ, Key Lab Pesticide & Chem Biol, Minist Educ, Coll Chem, 152 Luoyu Rd, Wuhan 430079, Hubei, Peoples R China.
通讯机构:
[Yang, Guang-Fu] C
Cent China Normal Univ, Key Lab Pesticide & Chem Biol, Minist Educ, Coll Chem, 152 Luoyu Rd, Wuhan 430079, Hubei, Peoples R China.
语种:
英文
关键词:
Protoporphyrinogen oxidase;Diphenyl-ether inhibitor;Molecular dynamics simulations;Structure-activity relationship
期刊:
Journal of Computer-Aided Molecular Design
ISSN:
0920-654X
年:
2011
卷:
25
期:
3
页码:
213-222
基金类别:
National Basic Research Program of ChinaNational Basic Research Program of China [2010CB126103]; NSFCNational Natural Science Foundation of China (NSFC) [20925206, 20932005]; PCSIRTProgram for Changjiang Scholars & Innovative Research Team in University (PCSIRT) [IRT0953]
机构署名:
本校为第一且通讯机构
院系归属:
化学学院
摘要:
Protoporphyrinogen oxidase (PPO, EC 1.3.3.4), which has been identified as a significant target for a great family of herbicides with diverse chemical structures, is the last common enzyme responsible for the seventh step in the biosynthetic pathway to heme and chlorophyll. Among the existing PPO inhibitors, diphenyl-ether is the first commercial family of PPO inhibitors and used as agriculture herbicides for decades. Most importantly, diphenylether inhibitors have been found recently to possess the potential in Photodynamic therapy (PDT) to tr...

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