Study on transformation and degradation of bisphenol A by Trametes versicolor laccase and simulation of molecular docking

Abstract As a typical class of environmental endocrine disruptors, bisphenol A poses a potential threat to the sustainable survival and reproduction of living beings and human beings. In this study, the interaction between Trametes versicolor laccase and bisphenol A (BPA) was studied by molecular docking simulation, and the catalytic degradation of BPA was verified by experiments. The conditions for the laccase production of T. versicolor were optimized by orthogonal design, and the degradation of BPA was studied using its crude enzyme solution. The optimum degradation conditions were obtained by response surface methodology (RSM). Ultimately, the transformation products after 3 and 6 h of reaction were detected by gas chromatography–mass spectrometry. Docking results demonstrated that the reaction between laccase and BPA was spontaneous, and the degradation rate in 24 h reached 88.76%. RSM results showed that the highest BPA degradation rate of 97.68% was reached after 1 h reaction at 44.6 °C, 5 mg/L initial BPA concentration, and pH 5.20. The intermediate products of BPA catalyzed by laccase included ethylbenzene, p -xylene, and cyclohexanone 1-methyl-4-isopropenyl-2-cyclohexenol. This finding reveals that BPA degradation by the crude laccase from T. versicolor starts from the C atoms between two benzene rings that connect BPA. Compared with expensive pure enzyme, the crude laccase solution prepared by T. versicolor showed greater efficiency in BPA degradation. This work provides theoretical references and experimental methods for the biological processing of harmful pollutants.