Computational toxicity analysis of industrial dyes and inhibitory effect of wheat bran associated enzymes

In this study, toxic dyes were analyzed using the PubChem database associated with Industrial effluent. The RCSB-PDB server was used to retrieve the structure of enzymes related to wheat bran. ProToxII serverwas deployed to investigatethe toxicity of selected dyes. Finally, molecular docking analysi...

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Bibliographic Details
Main Authors: Joshi, Amit, Vuree, Sugunakar, Nguyen, Truc Ly, Kaushik, Vikas
Format: Conference Proceeding
Language:English
Subjects:
Anthraquinones
Dyes
Enzymes
Industrial effluents
Laccase
Lignin
Manganese
Methyl chloride
Methylene blue
Molecular docking
Peroxidase
Toxicity
Wastewater treatment
Wheat
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Summary:In this study, toxic dyes were analyzed using the PubChem database associated with Industrial effluent. The RCSB-PDB server was used to retrieve the structure of enzymes related to wheat bran. ProToxII serverwas deployed to investigatethe toxicity of selected dyes. Finally, molecular docking analysis (using PatchDock tool) decided the confirmation of enzyme-ligand interactions. We found enzymes that can interact with toxic dyes and could be employed directly by industries for wastewater treatment. Laccase, Lignin peroxidase, and Manganese peroxidase enzymes associated with wheat bran interact with various dyes azo (reactive red 120, reactive blue 21), anthraquinone, trityl phenyl methyl chloride, crystal violet, and methylene blue. Docked scores or atomic contact energies obtained were -600 to -400 Kcal/mol that indicates perfect interaction of enzyme Laccase, Lignin peroxidase, and Manganese peroxidase with these dyes. However, Laccase was found most efficient out of all the three enzymes by deploying further dock analysis via the DINC webserver. Therefore, industries can directly use immobilized enzymes for dye clearance from wastewater/effluent. This study also gives insights about wheat bran acting as a good adsorbent.
ISSN:0094-243X
1551-7616
DOI:10.1063/5.0168966