Towards nature-inspired materials for adsorbing pesticides: a multi-stage computational approach

The design of new materials that can be effective for adsorbing pesticides constitutes an important contribution for water remediation. Amino acids are the building blocks of proteins that bind pesticides in living organisms, and thus, they are expected to contribute to improve the adsorption properties of materials for water remediation. In this work, we propose a multi-stage computational strategy, based on docking, molecular dynamics (MD) simulations and electronic-structure calculations, to unveil relevant interactions between pesticides and amino acids from typical target proteins. This allows us to obtain detailed molecular-based insight about the binding complex and constitutes a straightforward procedure to select amino acids that can be effective for the adsorption of pesticides. As a case study, we applied the methodology to imidacloprid (IMI), a neonicotinoid insecticide used worldwide, and the <i>Aplysia californica</i> acetylcholine-binding protein as the target biomolecule. The most promising amino acids were then used to functionalize monomers and trimers of chitosan and the ability of the resulting model systems to adsorb IMI was assessed by MD simulations.