Integrative Bioinformatics and Docking-Based In Silico Toxicity Assessment of Plastic Additives: Insights into...

Area of Science:

• Environmental Toxicology
• Computational Toxicology
• Molecular Biology

Background:

• Plastic additives are widespread environmental pollutants with poorly understood toxicological risks.
• Assessing the health impacts of common plastic additives like Bisphenol A and phthalates is crucial due to their prevalence in water.

Purpose of the Study:

• To identify common molecular targets of various plastic additives using network toxicology.
• To perform an integrated in silico toxicity assessment for neurotoxicity, reproductive toxicity, and carcinogenicity.
• To elucidate the molecular pathways underlying plastic additive-induced toxicity.

Main Methods:

• Network toxicology to identify core disease-associated targets among benzotriazole, Bisphenol A, and other plastic additives.
• Molecular docking, MM/GBSA analysis, and molecular dynamics simulations for in silico toxicity assessment.
• Analysis of binding affinities and complex stability to predict toxicological potential.

Main Results:

• Identified AKT1, PTGS2, BCL2, ESR1, and GSK3B as core targets for the studied plastic additives.
• Molecular docking revealed high-affinity interactions between plastic additives (e.g., 2,4-di-tert-butylphenol, Bisphenol S) and targets like PTGS2 and ESR1.
• In silico analyses indicated potential carcinogenic, reproductive, and neurological health hazards associated with these additives.

Conclusions:

• Network toxicology and in silico methods effectively identified key targets and potential health risks of plastic additives.
• The study highlights specific molecular pathways involved in plastic additive toxicity.
• Further in vitro and in vivo validation is necessary to confirm these computational findings on plastic additive health hazards.