Docking and Molecular Dynamics Predictions of Pesticide Binding to the Calyx of Bovine β-Lactoglobulin.

ABSTRACT: Pesticides are used extensively in agriculture, and their residues in food must be monitored to prevent toxicity. The most abundant protein in cow's milk, β-lactoglobulin (BLG), shows high affinity for diverse hydrophobic ligands in its central binding pocket, called the calyx. Several of the most frequently used pesticides are hydrophobic. To predict if BLG may be an unintended carrier for pesticides, we tested its ability to bind 555 pesticides and their isomers, for a total of 889 compounds, in a rigid docking screen. We focused on the analysis of 60 unique molecules belonging to the five pesticide classes defined by the World Health Organization, that docked into BLG's calyx with ΔGs ranging from -8.2 to -12 kcal mol^-1, chosen by statistical criteria. These "potential ligand

SUBMITTER: Cortes-Hernandez P 

PROVIDER: S-EPMC7139891 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature