Quantitative Structure Activity Relationship Studies and Molecular Dynamics Simulations of 2-(Aryloxyacetyl)cyclohexane-1,3-Diones Derivatives as 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors

Quantitative Structure Activity Relationship Studies and Molecular Dynamics Simulations of 2-(Aryloxyacetyl)cyclohexane-1,3-Diones Derivatives as 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors

4-Hydroxyphenylpyruvate dioxygenase (HPPD) is a significant enzyme in the biosynthesis of plastoquinone and tocopherol. Moreover, it is also a potential target to develop new herbicide. The technology of computer-aided drug design (CADD) is a useful tool in the efficient discovery of new HPPD inhibi...

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Bibliographic Details
Main Authors: Ying Fu, Yong-Xuan Liu, Ke-Han Yi, Ming-Qiang Li, Jia-Zhong Li, Fei Ye
Format: Article
Language:English
Published: Frontiers Media S.A. 2019-08-01
Series:Frontiers in Chemistry
Subjects:
4-hydroxyphenylpyruvate dioxygenase inhibitors
three-dimensional quantitative structure activity relationship
molecular docking
molecular dynamics
molecular mechanics Poisson–Boltzmann surface area
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2019.00556/full

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https://www.frontiersin.org/article/10.3389/fchem.2019.00556/full

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