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双酚A与木霉漆酶相互作用的建模、对接及模拟分析

Modelling, docking and simulation analysis of Bisphenol A interaction with laccase from Trichoderma.

作者信息

Ramakrishnan Sankar Ganesh, Sivaramakrishnan Muthusaravanan, Chenthamara Dhrisya, Kothandan Ram, Krishnaswami Swaminathan, Subramaniam Sadhasivam

机构信息

Department of Microbial Biotechnology, Bharathiar University, Coimbatore, India.

Department of Biotechnology, Kumaraguru college of Technology, Coimbatore, India.

出版信息

Bioinformation. 2020 Apr 30;16(4):323-331. doi: 10.6026/97320630016323. eCollection 2020.

DOI:10.6026/97320630016323
PMID:32773992
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7392092/
Abstract

Fungal laccases are widely known for the degradation of recalcitrant xenobiotic compounds. Hence, it is of interest to study the interaction between laccase from Trichoderma laccase and Endocrine-Disrupting Chemical (EDC) named Bisphenol A. The molecular docking analysis of laccase from Trichoderma laccase with 23 xenobiotics and bisphenol A was completed. We show Bisphenol having optimal binding features (Glide score of -5.44 and the Glide energy -37.65 kcal/mol) with laccase from Trichoderma laccase.

摘要

真菌漆酶以降解难降解的外源化合物而广为人知。因此，研究木霉漆酶与名为双酚A的内分泌干扰化学物质（EDC）之间的相互作用具有重要意义。完成了木霉漆酶与23种外源化合物和双酚A的分子对接分析。我们发现双酚与木霉漆酶具有最佳结合特征（Glide评分-5.44，Glide能量-37.65千卡/摩尔）。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b25e/7392092/d14151a88905/97320630016323F4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b25e/7392092/d8a5284003db/97320630016323F1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b25e/7392092/5d939223ab8c/97320630016323F2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b25e/7392092/8438dea4b061/97320630016323F3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b25e/7392092/d14151a88905/97320630016323F4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b25e/7392092/d8a5284003db/97320630016323F1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b25e/7392092/5d939223ab8c/97320630016323F2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b25e/7392092/8438dea4b061/97320630016323F3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b25e/7392092/d14151a88905/97320630016323F4.jpg

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本文引用的文献

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UniProt: a worldwide hub of protein knowledge.UniProt：蛋白质知识的全球枢纽。
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PubChem 2019 update: improved access to chemical data.PubChem 2019 年更新：改善化学数据获取。
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Effect of surfactants on the interaction of phenol with laccase: Molecular docking and molecular dynamics simulation studies.表面活性剂对酚与漆酶相互作用的影响：分子对接和分子动力学模拟研究。
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