Abstract
Exposure to anthracene can cause skin and eye irritation, respiratory issues, and potential long-term health risks, including carcinogenic effects. It is also toxic to aquatic and human life and has the potential for long-term environmental contamination. This study aims to alleviate the adverse environmental effects of anthracene through fungal degradation, focusing on bioremediation approaches using bioinformatics. Toxicity prediction using Pro-Tox 3.0 identified anthracene as a compound of toxicity class 4 with a LD50 of 316 mg/kg. Sequence of manganese peroxidase from Lachnellula suecica and human adrenergic receptor beta 2 were retrieved from NCBI databases. Secondary structure analysis using SOPMA indicated that both manganese peroxidase and adrenergic receptor beta 2 contain significant random coil content (56.57% and 51.57% respectively) followed by alpha-helix and beta-turns. The tertiary structure of both proteins was predicted using the SWISSMODEL tool and molecular docking using Autodock vina revealed strong binding affinities of anthracene with adrenergic receptor beta 2, showing a binding energy of - 6.6 kcal/mol with anthracene confirming the negative impacts on human health. To mitigate the anthracene pollution, further docking indicated Anthracene-2,6-dicarboxylic acid as the most vigorous ligand for manganese peroxidase of L. suecica with a binding energy of - 9.3 kcal/mol, suggesting its potential as a bioremediating agent. Visualization using Discovery Studio elucidated the molecular interactions within the docked complex. Molecular dynamics simulations using the OpenMM engine and AMBER force field confirmed stable enzyme-ligand complexes, highlighting the potential of manganese peroxidase for sustained enzymatic activity against anthracene.