Toxicity inhibition strategy of microplastics to aquatic organisms through molecular docking, molecular dynamics simulation and molecular modification

• Published in: Ecotoxicology and environmental safety 2021-12, Vol.226, p.112870-112870, Article 112870
• Main Authors: Chen, Xinyi, Li, Xixi, Li, Yu
• Format: Article
• Language: English
• Subjects: Aquatic toxicity; Full factorial design methods; Microplastic; Molecular docking; Molecular dynamics simulation; Plasticizer
• ISSN: 0147-6513; 1090-2414
• DOI: 10.1016/j.ecoenv.2021.112870

In the present study, the combined toxic effect of microplastics and their additives (five) on aquatic organisms (zebrafish) was studied using full factorial design method, molecular docking, and molecular dynamics (MD) simulation technology. The aquatic toxicity control programmer was designed to improve the optimal combination of plasticizer and microplastics based on the design of environment-friendly phthalic acid ester (PAE) derivatives. First, a total of 64 groups of microplastic-additives were designed using the full factorial design method. Next, the microplastic-additives and aquatic receptor protein were docked together, and the binding energy of these complexes was calculated using the MD simulation method. The results revealed that the aquatic toxicity effects of different microplastic-additive combinations were variable; therefore, the optimal combination of microplastics exhibiting the lowest aquatic toxicity effect could be screened out. Base on the analyzing the bonding effect and surrounded amino acid residues between the microplastic additives and receptor protein, the main driving forces for the binding of the microplastic-additive and the protein were hydrophobic force, hydrogen bonding force and electrostatic force. The main effects and the second-order interaction of the microplastic-additives combination were analyzed using the fixed-effect model. The main additives that affect the aquatic toxicity of the microplastics can be known. In addition, based on the MD simulation of the molecular replacement of PAE derivatives, the optimal level of component combination of low aquatic toxicity effect of microplastics was constructed. [Display omitted] •Screening of the lowest aquatic toxicity of microplastic additive combination.•The main additive that affects aquatic toxicity is plasticizer.•The main driving force for the binding of additives to receptor proteins.•Environment-friendly replacement technology based on PAEs derivative molecules.