Molecular modeling and MD-simulation studies: Fast and reliable tool to study the role of low-redox bacterial laccases in the decolorization of various commercial dyes.

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ID: 25942
2019
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Ranked #67 of 145 articles by views in Environmental pollution (Barking, Essex : 1987)

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Abstract
Synthetic dyes are toxic and carcinogenic in nature, which also causes environmental pollution. The present study was aimed to decolorize various commercial dyes using purified recombinant bacterial laccases. Laccase gene from Yersinia enterocolitica strain 8081 (yacK), Y. enterocolitica strain 7 (yacK) and Bacillus pumilus DSKK1 was cloned in vector pET28a and overproduced in host Escherichia coli BL21. The high yield of recombinant laccase protein resulted in the formation of inclusion bodies, which were further solubilized, refolded, and purified. The purified recombinant laccases were alkali-tolerant and thermostable, with pH optima at 7-8, temperature optima at 60-70 °C and low redox potential. For in silico studies, laccase protein models of B. pumilus DSKK1, Y. enterocolitica strain 7 and Y. enterocolitica strain 8081 were docked with commercial dyes. This is the first and foremost study where the stability of docked complexes of pathogenic and non-pathogenic microorganism has been explored via molecular dynamics (MD) simulations using Gromacs version 4.5.5 with the gromos96 43a force field. Finally, the in silico results were validated experimentally and it was found that purified laccases from B. pumilus DSKK1 and Y. enterocolitica strain 7 efficiently decolorized rose bengal (90.4%), malachite green (77.7%), and congo red (74.5%) dyes.
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ahlawat2019molecularenvironmental Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Ahlawat, Shruti;Singh, Deepti;Virdi, Jugsharan Singh;Sharma, Krishna Kant;
Journal Environmental pollution (Barking, Essex : 1987)
Year 2019
DOI
S0269-7491(19)32070-6
URL
Keywords Keywords not found

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