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Binding interaction of laccases from Bacillus Subtilis after industrial dyes exposure: Molecular docking and molecular dynamics simulation studies

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Title Binding interaction of laccases from Bacillus Subtilis after industrial dyes exposure: Molecular docking and molecular dynamics simulation studies
 
Creator Kumar, Anupam
Mishra, Tushar
Kulshreshtha, Akanksha
 
Subject Homology modelling
Laccase
Methyl orange
Molecular docking
Molecular dynamics simulations
Textile dyes
 
Description 320-330
Dyes are becoming more widely used around the world wide, but there is no effective bioremediation approach for
removing them completely from the environment. Several dyes are mentioned to be degraded through bacteria; however, it's
still unknown how the particular enzymes act throughout the dye degradation. The behavior and function of these enzymes
in the biodegradation of azo dyes (Textile dyes) had been investigated experimentally by the numbers of the researchers,
however, the molecular mechanisms remain unclear. Therefore, the interaction mechanisms of textile dye (methyl orange)
with laccase from B. subtilis were explored through molecular docking and molecular dynamics simulations, the three
selected dyes (methyl orange, malachite green, and acid blue 62) that interact positively with laccase on the basis of their
maximum binding energy, molecular docking results indicate that one of the three dyes is more stable as a target for
degradation through Bacillus subtilis laccase. Therefore, subsequent research focused solely on one substrate: methyl
orange. Molecular Dynamics simulation study was applied after the molecular docking to determine the interaction between
laccases and methyl orange dyes. The trajectory was proved with root mean square deviation and root mean square
fluctuation analysis. According to the molecular dynamics simulation results, laccase-methyl orange complexes remain
stable during the catalytic reaction. So, this study demonstrates how laccase is involved in methyl orange bioremediation.
 
Date 2023-04-12T11:42:35Z
2023-04-12T11:42:35Z
2023-04
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/61727
https://doi.org/10.56042/ijbb.v60i4.69787
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJBB Vol.60(04) [April 2023]