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Pharmacophore-Oriented Discovery of Novel 1,2,3-Benzotriazine-4-one Derivatives as Potent 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors

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成果类型:
期刊论文
作者:
Yan, Yao-Chao;Wu, Wei;Huang, Guang-Yi;Yang, Wen-Chao;Chen, Qiong;...
通讯作者:
Ren-Yu Qu<&wdkj&>Hong-Yan Lin
作者机构:
[Yang, Guang-Fu; Yang, Wen-Chao; Wu, Wei; Qu, Ren-Yu; Yan, Yao-Chao; Chen, Qiong; Huang, Guang-Yi; Lin, Hong-Yan] Cent China Normal Univ, Int Joint Res Ctr Intelligent Biosensor Technol &, Key Lab Pesticide & Chem Biol, Minist Educ,Coll Chem, Wuhan 430079, Peoples R China.
通讯机构:
[Ren-Yu Qu; Hong-Yan Lin] K
Key Laboratory of Pesticide & Chemical Biology of Ministry of Education, International Joint Research Center for Intelligent Biosensor Technology and Health, College of Chemistry, Central China Normal University, Wuhan 430079, P. R. China
语种:
英文
关键词:
1,2,3-benzotriazine-4-one;4-hydroxyphenylpyruvate dioxygenase;inhibitor;optimization;herbicidal activity
期刊:
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
ISSN:
0021-8561
年:
2022
卷:
70
期:
22
页码:
6644-6657
基金类别:
National Key R&D Program of China [2018YFD0200100]; National Natural Science Foundation of China [31901910, 21837001, 22007035]; Hubei Province Natural Science Foundation [2020CFB487]
机构署名:
本校为第一机构
院系归属:
化学学院
摘要:
4-Hydroxyphenylpyruvate dioxygenase (HPPD) is a functional protein existing in almost all aerobic organisms. In the field of agricultural chemicals, HPPD is acknowledged to be one of the crucial targets for herbicides at present due to its unique bio-function in plants. In the Auto Core Fragment in silico Screening (ACFIS) web server, a potential HPPD inhibitor featuring 1,2,3-benzotriazine-4-one was screened out via a pharmacophore-linked fragment virtual screening (PFVS) method. Molecular simulation studies drove the process of "hit-to-lead" ...

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