Integrating Network Toxicology and Molecular Dynamics Simulations to Compare the Neuroendocrine Disruption Mechanisms of Six Phthalate Esters.
Phthalate esters (PAEs) are environmental pollutants with potential neuroendocrine effects, yet systematic comparisons across congeners remain scarce. We employed electrostatic potential analysis (ESP), network toxicology, molecular docking, and molecular dynamics with MM-PBSA (Molecular Mechanics Poisson-Boltzmann Sur...