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The Motion Paradigm of Pre-Dock Zearalenone Hydrolase Predictions with Molecular Dynamics and the Docking Phase with Umbrella Sampling

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成果类型:
期刊论文
作者:
Hong, Xi-Zhi;Han, Zheng-Gang;Yang, Jiang-Ke;Liu, Yi-Han
通讯作者:
Yang, JK;Liu, YH
作者机构:
[Yang, Jiang-Ke; Han, Zheng-Gang; Hong, Xi-Zhi] Wuhan Polytech Univ, Coll Life Sci & Technol, Pilot Base Food Microbial Resources Utilizat Hubei, Wuhan 430024, Peoples R China.
[Liu, Yi-Han] Tianjin Univ Sci & Technol, Coll Biotechnol, Key Lab Ind Fermentat Microbiol, Minist Educ, Tianjin 300453, Peoples R China.
通讯机构:
[Yang, JK ] W
[Liu, YH ] T
Wuhan Polytech Univ, Coll Life Sci & Technol, Pilot Base Food Microbial Resources Utilizat Hubei, Wuhan 430024, Peoples R China.
Tianjin Univ Sci & Technol, Coll Biotechnol, Key Lab Ind Fermentat Microbiol, Minist Educ, Tianjin 300453, Peoples R China.
语种:
英文
关键词:
zearalenone hydrolase;neural relational inference;umbrella sampling;MMPBSA;bmDCA
期刊:
Molecules
ISSN:
1420-3049
年:
2023
卷:
28
期:
11
页码:
4545-
基金类别:
Conceptualization, X.-Z.H. and J.-K.Y.; data curation X.-Z.H.; data representation X.-Z.H. and Z.-G.H.; validation X.-Z.H.; writing—original draft, X.-Z.H. and J.-K.Y.; writing—review and editing, X.-Z.H. and J.-K.Y.; supervision J.-K.Y.; funding acquisition, J.-K.Y. and Y.-H.L. All authors have read and agreed to the published version of the manuscript. This work was supported by the National Key Research and Development Program of China (2021YFC2100300) and Key R&D projects in Hubei Province, China (2021BCA113).
机构署名:
本校为第一且通讯机构
院系归属:
生命科学与技术学院
摘要:
Zearalenone (ZEN) is one of the most prevalent estrogenic mycotoxins, is produced mainly by the Fusarium family of fungi, and poses a risk to the health of animals. Zearalenone hydrolase (ZHD) is an important enzyme capable of degrading ZEN into a non-toxic compound. Although previous research has investigated the catalytic mechanism of ZHD, information on its dynamic interaction with ZEN remains unknown. This study aimed to develop a pipeline for identifying the allosteric pathway of ZHD. Using an identity analysis, we identified hub genes whose sequences can generalize a set of sequences in ...

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