Improved microbial-plant soil bioremediation of PAHs and heavy metal through in silico methods

The combined pollution of polycyclic aromatic hydrocarbons (PAHs) and organic cadmium (Cd) in farmland soils, and the field controlling strategy need to be studied urgently. In this study, 5 PAHs, 5 Cd and 11 soil conditioners were selected to explore the co-exposure risk and remediation efficiency. Firstly, a significant combination Fl-alkylalkoxy cadmium was obtained using forward and reverse methods coupling variation coefficient methods (the combined pollution value was 0.173). Secondly, the interaction energy of microbial degradation / plant absorption of Fl under Cd stress, and microbial mineralization / plant absorption of alkylalkoxy cadmium under PAHs stress were characterized using factorial experimental design, molecular docking and molecular dynamics simulation. The combined pollution of alkylalkoxy cadmium and dialkyl cadmium, phenanthrene and Benzo [a] pyrene was significant (synergistic contribution rates were 17.58 % and 19.22 %, respectively). In addition, 6 soil conditioners with significant efficiency were selected to design Taguchi orthogonal experimental schemes, indicating the microbial degradation / mineralization and plant absorption were significantly effective (the maximum increase of remediation efficiency was 93.81 %) under the combinations (i.e., trratone, coumarol, fulvamic acid, potassium fertilizer and others, etc.). Finally, it was found that the soil conditioners affected the hydrophobic groups and forces, and the efficiency was proportional to the highest peak value and minimum distance in the RDF curve. This study identifies the risk characteristics of co-exposure of PAHs and Cd and screens effective soil conditioners, providing theoretical guidance for risk controlling. [Display omitted] •The soil combined pollution of fluorene and alkylalkoxy cadmium is significant.•The soil combined pollution of PAHs-Cd is mainly caused by second-order interaction effects.•Soil conditioners can reduce the combined pollution risk of PAHs-Cd by 93.81 %.•Microbial-plant efficiency is closely related to the minimum distance between the contaminant and the receptors.