Predicting The Toxicity of Emerging Pollutants via Molecular Docking: Interaction of Polyhalogenated Carbazoles with Human Androgen Receptor

Polyhalogenated carbazoles (PHCZs) are persistent chemical pollutants increasingly detected in different environmental matrices. They structurally and chemically similar to other organic (POPs), which capable of disrupting the endocrine systems. However, PHCZs such as 3-chloro-9H-carbazole (3-CCZ), 3-bromo-9H-carbazole (3-BCZ), 36-dibromo-9H-carbazole (36-BCZ) rarely discussed context their adverse effects on human health. Using molecular docking investigate potential toxicity these with androgen receptor (AR), this study finds that AR antagonists, former being more toxic than latter. This finding is account presence both Asn705 Thr877 hydrophobic interaction 36-BCZ, while only found 3-BCZ. Hence, higher bromine substitutions likely be disruptors. Moreover, binding sites (agonist). Therefore, suggests may readily penetrate disrupt providing groundwork for future research studies experimental validation employed.