Protocol for analyzing potential targets of environmental pollutants in human diseases using network toxicology and molecular docking
Yanggang Hong, Jiajun Li, Jie Zhou, Deqi Wang, Feng Chen, Yuze Mi, Yi Wang · STAR Protocols · 2026
Here, we present a computational workflow for identifying and analyzing the molecular mechanisms through which environmental pollutants may contribute to human diseases. We describe steps for integrating network toxicology and molecular docking to enable systematic prediction of pollutant-target-disease relationships and structure-based plausibility assessment of molecular interactions. This protocol provides a reproducible and scalable framework applicable to diverse environmental compounds and disease models.