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In Vitro and Computational Response of Differential Catalysis by Phlebia brevispora BAFC 633 Laccase in Interaction with 2,4-D and Chlorpyrifos

Summary

Scientists studied how a special enzyme called laccase from a white rot fungus can break down two common pesticides: 2,4-D (a herbicide) and chlorpyrifos (an insecticide). Using both laboratory tests and computer simulations, they found that the enzyme works better at room temperature and in acidic conditions, and that it can break down chlorpyrifos more effectively than 2,4-D. This research suggests these enzymes could be useful tools for cleaning up soil and water contaminated by pesticides.

Background

White rot fungi secrete laccase enzymes that show promise for treating hazardous xenobiotic compounds including pesticides. Phlebia brevispora BAFC 633 is a white rot fungus known for its capacity to degrade complex organic compounds and has potential biotechnological applications. However, the response of this fungus and its laccase to specific pesticides like 2,4-D and chlorpyrifos requires detailed characterization.

Objective

To conduct a comprehensive analysis of laccase activity and stability from Phlebia brevispora BAFC 633 in response to exposure to the pesticides 2,4-dichlorophenoxyacetic acid (2,4-D) and chlorpyrifos through both in vitro and computational approaches. The study aimed to understand how these pesticides impact the enzyme’s catalytic function and substrate interactions.

Results

Phlebia brevispora BAFC 633 tolerated both pesticides with morphological changes including reduced hyphal diameter. Two laccase isoenzymes (53 and 70 kDa) were detected. Optimal enzyme activity occurred at pH 3.6 and 50-60°C, with chlorpyrifos increasing activity to 805.26 U/L compared to control. Molecular docking showed binding energies of -5.06 Kcal/mol for 2,4-D and -7.44 Kcal/mol for chlorpyrifos, with molecular dynamics revealing stable chlorpyrifos binding and transient 2,4-D binding with His460 residue importance.

Conclusion

Chlorpyrifos acts as an inducer or stabilizer of laccase, showing stronger interactions than 2,4-D through hydrophobic interactions and pi-stacking. The enzyme maintains high stability across pH and temperature ranges relevant to bioremediation applications. These findings support the development of biotechnological strategies using P. brevispora BAFC 633 laccase for environmental remediation of these pesticides.
  • Published in:International Journal of Molecular Sciences,
  • Study Type:In Vitro and Computational Study,
  • Source: PMC11641778, PMID: 39684240
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