1. Toxicological study on ibuprofen and selenium in freshwater mussel Lamellidens marginalis and exploring the microbial cytochrome through modelling and quantum mechanics approaches for its toxicity degradation in contaminated environment.
- Author
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Sibiya A, Selvaraj C, Singh SK, and Baskaralingam V
- Subjects
- Animals, Biodegradation, Environmental, Anti-Inflammatory Agents, Non-Steroidal toxicity, Anti-Inflammatory Agents, Non-Steroidal metabolism, Anti-Inflammatory Agents, Non-Steroidal chemistry, Quantum Theory, Unionidae metabolism, Bivalvia drug effects, Bivalvia metabolism, Models, Molecular, Fresh Water chemistry, Ibuprofen toxicity, Ibuprofen metabolism, Ibuprofen chemistry, Water Pollutants, Chemical toxicity, Water Pollutants, Chemical chemistry, Water Pollutants, Chemical metabolism, Selenium toxicity, Selenium chemistry, Selenium metabolism
- Abstract
Toxicological stress in aquatic organisms is caused by the discharge of hundreds of toxic pollutants and contaminants among which the current study concentrates on the toxic effect of non-steroidal anti-inflammatory drug ibuprofen (IBF) and the trace element selenium (Se). In this study, IBF and Se toxicity on freshwater mussel Lamellidens marginalis was studied for 14 days, and in silico predictions for their degradation were made using Molecular modelling and Quantum Mechanical approaches. The degrading propensity of cytochrome c oxidase proteins from Trametes verticillatus and Thauera selenatis (Turkey tail fungi and Gram-negative bacteria) is examined into atom level. The results of molecular modelling study indicate that ionic interactions occur in the T. selenatis-HEME bound complex by Se interacting directly with HEME, and in the T. versicolor-HEME bound complex by IBF bound to a nearby region of HEME. Experimental and theoretical findings suggest that, the toxicological effects of Se and IBF pollution can be reduced by bioremediation with special emphasis on T. versicolor, and T. selenatis, which can effectively interact with Se and IBF present in the environment and degrade them. Besides, this is the first time in freshwater mussel L. marginalis that ibuprofen and selenium toxicity have been studied utilizing both experimental and computational methodologies for their bioremediation study., Competing Interests: Declaration of competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Inc. All rights reserved.)
- Published
- 2024
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