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<p>Laccase is an enzyme rich in copper and abundantly present in white rot fungus <i>Trametes versicolor</i>, 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.</p>

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

  • 期刊论文

  • 发表日期：

    2025年1月6日

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  • Aman Choudhary,
  • Archana Tiwari,
  • Hina Bansal

摘要

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.