Record Details

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

Online Publishing @ NISCAIR

View Archive Info
 
 
Field Value
 
Authentication Code dc
 
Title Statement Binding interaction of laccases from <em>Bacillus Subtilis</em> after industrial dyes exposure: Molecular docking and molecular dynamics simulation studies
 
Added Entry - Uncontrolled Name Kumar, Anupam
Mishra, Tushar
Kulshreshtha, Akanksha
 
Uncontrolled Index Term Homology modelling; Laccase, Methyl orange; Molecular docking; Molecular dynamics simulations; Textile dyes
 
Summary, etc. 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.
 
Publication, Distribution, Etc. Indian Journal of Biochemistry and Biophysics (IJBB)
2023-04-11 14:53:02
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJBB/article/view/69787
 
Data Source Entry Indian Journal of Biochemistry and Biophysics (IJBB); IJBB Vol. 60 (4) [April 2023]
 
Language Note en
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJBB/article/download/69787/0