Deployment of oxidoreductases for sustainable biocatalytic degradation of selected endocrine-disrupting chemicals

Endocrine-disrupting chemicals (EDCs) are known for their ever-looming persistent negative effects on the environment and public health. A remarkable array of mechanistic evidence suggests EDCs exposure is hazardous, but no approved paradigm exists for integrating it into a global context of EDCs-related risks. It is challenging to address such issues just via human effort; studies involving extensive environmental monitoring over extended periods of time are often timeconsuming and laborious. To better comprehend and predict the wide variety of possible negative consequences associated with EDCs, a computational framework might be useful for addressing EDCS-linked environmental concerns by implementing green predictive approaches. To cover the existing research gap, a computational framework was deployed in the current work to elucidate the possible toxic risks and hazards of seven EDCs (Estrone, 17 beta-estradiol, 17 alpha -ethinylestradiol, Bisphenol A, Triclosan, 4-Nonylphenol diethoxylate, and 4-Octylphenol) exploiting Toxtree, and ECOSAR program, and its possible catalytic exploration by exploiting docking analyses. Predicted hazard results exhibited Class 1 (easily biodegradable chemical), and Class 2 (persistent chemical), even observed alerts for protein and DNA bindings. Likewise, predicted aquatic toxicity was estimated by exploiting different model systems. The far lowest Fish LC50 (96H) concentration was measured for 4-Octylphenol (0.11 mg L-1). Similarly, 4-Nonylphenol diethoxylate was measured for the lowest Daphnid LC50 (48H) concentration 0.21 (mg L-1). Likewise, a considerably lowest EC50 in Green algae (96H) was measured for 4-Octylphenol (0.01 mg L-1). In an attempt to predictive biodegradation of EDCs, A set of three oxidoreductases i.e. Dye type peroxidase (DyP), versatile peroxidase (VP), and laccase (LAC) were exploited for enzyme-EDCs docking. The far lowest binding affinity was measured for the LAC-4-Nonylphenol diethoxylate complex with a binding score of -9.194 (kcal mol-1). The findings reported herein revealed the severe toxicological risk posed by EDCs, which could be reduced with the use of oxidoreductases. The theoretical basis of enzymes-EDCs interaction endorsed the sufficient binding affinity, which could be implemented in green sustainable degradation design in combination with a real-time assay to regulate the existing environmental issues.

Automated summary

Endocrine-disrupting chemicals (EDCs) have persistent negative effects on the environment and public health, and there is currently no approved paradigm for integrating EDC-related risks on a global scale. To better understand and predict the consequences of EDCs, a computational framework was used to assess the toxic risks and hazards of seven EDCs. The findings revealed severe toxicological risks posed by EDCs and suggested the potential use of enzymes for green sustainable degradation to mitigate these risks.