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Deciphering Paraquat Remediation Pathways by Pseudomonas sp. FEN Through Computational Insights
Muhammad Naveed1, Sana Miraj Khan2, Tariq Aziz3
1Department of Biotechnology, Faculty of Science and Technology, University of Central Punjab, Lahore, 54000, Pakistan. naveed.quaidian@gmail.com.
Molecular Biotechnology
|April 6, 2025
Summary
This study explores using the bacterium Pseudomonas sp. FEN for paraquat biodegradation. In silico analysis suggests its flavin-containing monooxygenase shows promise for environmental remediation of paraquat contamination.
Area of Science:
- Environmental Microbiology
- Bioremediation
- Molecular Modeling
Background:
- Paraquat herbicide poses ecological and human health risks due to its persistence.
- Biodegradation offers a sustainable approach to mitigate paraquat contamination in the environment.
Purpose of the Study:
- To investigate the potential of Pseudomonas sp. FEN for paraquat biodegradation.
- To analyze the enzymatic mechanism, specifically flavin-containing monooxygenase, involved in paraquat degradation by this bacterial strain.
Main Methods:
- In silico molecular docking to evaluate enzyme-inhibitor interactions.
- ERRAT analysis for protein model quality assessment.
- Molecular dynamics simulations to assess enzyme-ligand complex stability.
Main Results:
- Docking scores below -8.6 kcal/mol indicated effective interactions.
- ERRAT scores exceeded 90, suggesting high model quality.
- Molecular dynamics simulations confirmed binding stability and key conformational changes.
Conclusions:
- Pseudomonas sp. FEN exhibits significant potential for paraquat bioremediation.
- The flavin-containing monooxygenase is a key enzyme in this degradation pathway.
- Further experimental validation is crucial for real-world application in environmental remediation.
