New insights into the molecular interactions of neonicotinoid pesticides with extracellular polymeric substances: spectroscopy analysis, molecular docking, and DFT simulations
Abstract
for thiamethoxam. Furthermore, 2D-COS analysis indicated that tyrosine-like substances responded more rapidly to NEOs than tryptophan-like components. Moreover, the MD simulations and DFT simulations indicated that hydrogen bonds and hydrophobic forces were important driving forces for the binding of EPS-NEOs. These findings provide molecular-level insights into the interfacial behavior of NEOs in soil, which is crucial for accurately assessing their environmental fate and ecological risks and may inform the development of effective remediation strategies for NEO contaminated environments.
Fields of Study & Subjects
Pesticide and Herbicide Environmental Studies
Environmental Chemistry and Analysis
Pharmaceutical and Antibiotic Environmental Impacts
Publication details
- Journal / source
- Environmental Science Processes & Impacts
- Volume
- 28
- Issue
- 3
- Pages
- 831–846
- Publication date
- 1 January 2026
- Language
- EN