Unveiling the environmental threat of acetaminophen: ecotoxicology, microbial remediation, and molecular modelling insights

Abstract

The increasing environmental prevalence of pharma micropollutants raises significant environmental concerns. This review covers the occurrence, environmental fate, and potential hazards of acetaminophen to ecosystems. Ecotoxicological studies reveal the impact of acetaminophen on organisms, including aquatic species, soil microbes, and plants, with effects ranging from oxidative stress to behavioural changes. Only organisms containing detoxifying enzymes (cytochrome P450, phenol type sulfotransferase, UDP-glucuronosyl transferase, total glutathione-s-transferase, N-acetyltransferase, and amidase) survive in acetaminophen-polluted environments. The review describes bioremediation approaches by highlighting acetaminophen degraders, key enzymes, and genes responsible for the biodegradation of acetaminophen. Additionally, the paper explores computational studies, including in silico modelling of degradation pathways, quantitative structure-activity relationship (QSAR) analyses for toxicity prediction, and molecular docking simulations to understand drug-enzyme interactions. Molecular docking investigated that Bacillus anthracis amidase (5EWQ) has a strong binding affinity (-4.9 kcal/mol binding energy) with acetaminophen, which proves the role of amidase in the acetaminophen biodegradation pathway. Acetaminophen showed strong binding affinity with cyclooxygenase 2 (1CX2) with a binding energy of - 8.8412 kcal/mol, which proves its inhibitory activity on the cyclooxygenase involved in the developmental growth and immune response of the fish. These computational approaches complement experimental work and offer insights into degradation mechanisms and potential remediation strategies. The review highlights the need for integrating experimental and computational methods to develop more effective sustainable solutions for managing emerging pharma contaminants in the environment.