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<p>Biodegradation of lignite mediated by white-rot fungi has been reported by researchers, but the enzymatic mechanism of lignite is still unclear. The current study aims to see how the selected oxygen unit models found in lignite interact with laccase (Lac) from white-rot fungi with docking and molecular dynamics (MD) simulations. The results indicate that the number of key residues involved in Lac- PH–COOH were the largest and its H–bonds always existed during time. Both H–bond and hydrophobic interaction were important to maintain their binding. The Lac structure was the most stable when binding to PH–COOH, and the higher water molecules in binding region formed H–bond with PH–COOH. The optimal conditions were determined to be coal particle size of −0.2&#xa0;mm, inoculated dosage of 10&#xa0;mL, coal concentration of 0.9&#xa0;g∙50&#xa0;mL<sup>−1</sup> and degradation time of 12d. The effect of parameters followed a decreasing order of coal particle size &gt; inoculated dosage &gt; coal concentration &gt; degradation time. The mechanism degrading lignite was supposed: (1) Lac's T1 Cu<sup>2+</sup> grabbed an electron from hydrogen on Ph–COOH, and a oxygen negative radical was formed causing breakage of C–C bond side chain. (2) The aromatic nitrogen positive radical was formed triggering its ring cleavage. This study provided the molecular basis for designing the enzyme to improve the lignite degradation.</p> Graphical Abstract <p></p>

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Binding Interactions Between Lignite Oxygen Unit Models and Fungal Laccase with Docking, Molecular Dynamics Combined with Experiments

  • 期刊论文

  • 发表日期：

    2026年3月31日

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  • Liwen Zhang,
  • Fanglue Wang,
  • Zhihuan Song,
  • Yanli Hu,
  • Dongchen Zhang,
  • Xuefeng Wu

摘要

Biodegradation of lignite mediated by white-rot fungi has been reported by researchers, but the enzymatic mechanism of lignite is still unclear. The current study aims to see how the selected oxygen unit models found in lignite interact with laccase (Lac) from white-rot fungi with docking and molecular dynamics (MD) simulations. The results indicate that the number of key residues involved in Lac- PH–COOH were the largest and its H–bonds always existed during time. Both H–bond and hydrophobic interaction were important to maintain their binding. The Lac structure was the most stable when binding to PH–COOH, and the higher water molecules in binding region formed H–bond with PH–COOH. The optimal conditions were determined to be coal particle size of −0.2 mm, inoculated dosage of 10 mL, coal concentration of 0.9 g∙50 mL−1 and degradation time of 12d. The effect of parameters followed a decreasing order of coal particle size > inoculated dosage > coal concentration > degradation time. The mechanism degrading lignite was supposed: (1) Lac's T1 Cu2+ grabbed an electron from hydrogen on Ph–COOH, and a oxygen negative radical was formed causing breakage of C–C bond side chain. (2) The aromatic nitrogen positive radical was formed triggering its ring cleavage. This study provided the molecular basis for designing the enzyme to improve the lignite degradation.

Graphical Abstract