Molecular docking simulation on the interactions of laccase from Trametes versicolor with nonylphenol and octylphenol isomers View Full Text


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Article Info

DATE

2017-11-28

AUTHORS

Dan Mo, Guangming Zeng, Xingzhong Yuan, Ming Chen, Liang Hu, Hui Li, Hou Wang, Piao Xu, Cui Lai, Jia Wan, Chen Zhang, Min Cheng

ABSTRACT

The biodegradation of nonylphenol (NP) and octylphenol (OP) isomers by laccase has attracted increasing concerns. However, the interaction mechanism between these isomers and laccase remains unclear, especially for fungal laccase. In this work, molecular docking was employed to study this issue. The results indicated that the structural characteristic of alkyl chain (position and branching degree) affected the interactions between Trametes versicolor (T. versicolor) laccase and isomers. The binding affinity between them was closely related to the position and branching degree of alkyl chain in isomers. The binding affinities between linear isomers and T. versicolor laccase were para-position < meta-position < ortho-position. For selected branched 4-NP, the isomers with bulky α-substituent in alkyl chain had higher binding affinities. In addition, hydrophobic contacts between T. versicolor laccase and NP or OP isomers were necessary, while H-bonds were optional. The isomers with similar structure may have more common residues involved in hydrophobic contacts. The H-bonds of selected NPs and OPs were all connected with phenolic hydroxyl. These findings provide an insight into detailed interaction mechanism between T. versicolor laccase and isomers of NP and OP. It is helpful to broaden the knowledge of degradation technology of NPs and OPs and provide theoretical basis on biological remediation of these contaminants.Graphical Abstract More... »

PAGES

331-343

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s00449-017-1866-z

DOI

http://dx.doi.org/10.1007/s00449-017-1866-z

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PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/29185034


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39 binding affinities
40 biodegradation
41 biological remediation
42 bonds
43 branching degree
44 chain
45 characteristics
46 common residues
47 concern
48 contact
49 contaminants
50 degradation technology
51 degree
52 detailed interaction mechanism
53 docking
54 docking simulations
55 findings
56 fungal laccase
57 high binding affinity
58 hydrophobic contacts
59 hydroxyl
60 insights
61 interaction
62 interaction mechanism
63 interaction of laccase
64 isomers
65 isomers of nonylphenol
66 issues
67 knowledge
68 laccase
69 linear isomer
70 mechanism
71 molecular docking
72 molecular docking simulations
73 nonylphenol
74 octylphenol (OP) isomers
75 para-position
76 phenolic hydroxyl
77 position
78 remediation
79 residues
80 results
81 similar structure
82 simulations
83 structural characteristics
84 structure
85 substituents
86 technology
87 theoretical basis
88 versicolor
89 versicolor laccase
90 work
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