Degradation of anthraquinone dye Remazol Brilliant Blue R through Geobacillus laccase: Simulation of molecular docking and process optimization by artificial neural network

• Thermophilic bacterial enzyme effectively biotransforms Remazol Brilliant Blue • Molecular docking identifies key interactions in RBBR degradation. • Optimized conditions boost RBBR breakdown by Geobacillus laccase. • ANNs predict degradation outcomes with high accuracy. • The study offers a scalable solution for anthraquinone dye treatment. Anthraquinone dyes present significant challenges in industrial wastewater treatment due to their complex and stable structures. This study investigates the biodegradation of the Remazol Brilliant Blue R (RBBR), a recalcitrant anthraquinone dye, using the laccase from Geobacillus stearothermophilus strain MB600. Process parameters such as enzyme concentration, temperature, pH, and reaction time were investigated using a one-factor-at-a-time approach (OFAA) to maximize dye degradation efficiency. Parametric optimization was also performed via an Artificial Neural Network (ANN) to predict the degradation behavior under various conditions. The optimized conditions led to a 93% degradation rate of RBBR assessed by UV–Vis. Spectrophotometry. The effectiveness of Geobacillus laccase as a biocatalyst was demonstrated by advanced analytical techniques, namely, Fourier transform infrared (FTIR), high-performance liquid chromatography (HPLC), and gas chromatography-mass spectroscopy (GC–MS). Furthermore, the binding affinities and interaction mechanism between RBBR and the laccase were studied using molecular docking simulations to demonstrate promising degradation pathways. This study provides a deeper understanding of the enzymatic breakdown of anthraquinone dyes and introduces a robust artificial intelligence (AI) approach and computational modelling to optimize and predict the biodegradation processes. The findings suggest a scalable and efficient method for treating dye-polluted wastewater, contributing towards sustainable industrial practices.