Unveiling Molecular Mechanisms and Salient Targets in Phthalates‐Induced Neurodevelopmental Disorders Through Comprehensive Network Toxicology and Molecular Docking Strategy
Comprehensive network toxicology reveals targets of phthalate exposure linked to neurodevelopmental disorders, indicating potential therapeutic strategies.
Key Points
This study investigates the molecular mechanisms and targets associated with phthalate-induced neurodevelopmental disorders, particularly ADHD and ASD.
Extracted targets related to phthalates, ADHD, and ASD from multiple databases.
Performed network analysis to identify core targets like BDNF and ESR1.
Executed functional enrichment analyses to explore pathways related to these targets.
Utilized WGCNA to analyze gene expression data from the GEO database.
Conducted molecular docking and dynamics simulations to assess binding interactions.
Identified 21 potential targets linked to phthalates, ADHD, and ASD.
Highlighted BDNF and ESR1 as the two most significant core targets.
Molecular docking showed high binding affinity of phthalates with core targets.
Confirmatory molecular dynamics simulations indicated stable binding interactions throughout the analysis.