Molecular docking analysis of laccase mediated bioremediation of pharmaceutical compounds from wastewater

Abstract

Laccase is an enzyme rich in copper and abundantly present in white rot fungus Trametes versicolor, which can degrade a wide range of pharmaceutical compounds from wastewater that conventional treatment methods cannot fully remove. In this paper, we performed molecular docking studies on laccase (Pdb id: 1GYC) with 10 selected pharmaceutical compounds (2,2′-azino-bis- (3-ethylbenzothiazoline-6-sulfonic) acid (ABTS) taken as control, carbamazepine, tetracycline, indomethacin, fenoprofen, celiprolol, metoprolol, diclofenac, sulfisoxazole, sulfapyridine) commonly present in wastewater. The study aims to understand the binding interaction and stability of enzyme-substrate complex to mediate the bioremediation of these pharmaceutical pollutants from wastewater. Docking analysis was performed using the Maestro Schrödinger suite. The result revealed a significant binding affinity of laccase with pharmaceutical pollutants ranging from − 5 to − 6 Kcal mol⁻¹. Further, the 2-D analysis of ligands and polar amino acid residues unravels the involvement of hydrophobic interactions and stability of enzyme-substrate complexes. The study suggested an effective laccase-mediated bioremediation method for wastewater treatment.

Keywords

Bioremediation / Pharmaceutical pollutants / Molecular docking

References

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