Next-generation bioremediation: Molecular decoding of fungal laccases for
efficient degradation of bisphenol a and its derivatives
Reyhaneh Kalhor a, Mahdieh Ameri Shah Reza a, Rahim Aali b, Hoda Abolhasani a,
Mohammad Hossein Mokhtarian c, Hourieh Kalhor a,* a Cellular and Molecular Research Center, Qom University of Medical Sciences, Qom, Iran
b Research Center for Environmental Pollutants, Qom University of Medical Sciences, Qom, Iran
c Sana Institute for Avian Health and Diseases Research, Tehran, Iran
A R T I C L E I N F O Keywords:
Bisphenol A
Environmental pollution
Laccase
Molecular docking
Molecular dynamic stimulations
A B S T R A C T Bisphenol A (BPA) and its derivatives are pervasive environmental pollutants and known to be toxic and antiandrogenic
endocrine disruptors. Despite global regulatory efforts, the environmental persistence and bioaccumulation
potential of BPA and its derivatives, remain critical challenges. This study aims to characterize the
atomic-level interactions between bisphenol derivatives and Laccase (Lac) enzymes from various white-rot
fungal species, by utilizing advanced computational approaches. Therefore, molecular docking and molecular
dynamics simulation were performed by AutoDock Vina and GROMACS software, respectively. The molecular
docking results indicated that Lac from Botrytis aclada exhibited the highest binding affinities for bisphenol A
(BPA, 7.8 kcal/mol) and bisphenol S (BPS, 7.7 kcal/mol), while Lac from Trametes hirsuta showed an
exceptional affinity for bisphenol AF (BPAF, 8.5 kcal/mol). Additionally, Lac from Rigidoporus microporus
demonstrated strong binding with bisphenol E (BPE, 8.1 kcal/mol) and bisphenol F (BPF, 7.8 kcal/mol).
Molecular dynamics simulations confirmed the stability of these complexes over 100 ns, with RMSD values below
0.45 nm and binding free energies ranging from 21.83 to 3.24 kJ/mol. These findings provide critical insights
into the enzymatic degradation of bisphenol derivatives, establishing a robust framework for next-generation
bioremediation strategies. However, further investigation through in vitro assessments is necessary to confirm
these results.
