Computational insights into maternal environmental pollutants and folate pathway regulation.

Exposure to environmental pollutants during pregnancy can adversely affect fetal growth and postnatal development. While numerous studies have explored the interaction between environmental toxic chemicals and the folate pathway, few have examined their inhibitory effects on key targets. This computational study identified 27 maternal environmental toxicants using the Comparative Toxicogenomics Database (CTD) and analyzed them to identify their targets. Molecular modeling, docking, and dynamics simulations revealed that folate receptors (FOLR1, FOLR2, and FOLR3) and transporters (SLC19A1 and SLC46) are major targets. Among these, FOLR3 exhibited the strongest interactions with toxicants such as Dichlorodiphenyltrichloroethane (DDT), Bisphenols, Dioxin, and other investigated toxicants. Toxicity profiling showed that even minimal exposure to these pollutants significantly impacts maternal health and disrupts folate metabolism, leading to fetal malformations. This study highlights the critical role of maternal toxicants in hindering the folate pathway, with severe implications for fetal development.