Enantioselective effects of chiral profenofos on the conformation for human serum albumin

Abstract

Profenofos, as a typical chiral organophosphorus pesticide, can cause various environmental problems and even endanger human health when used in excess. The toxicity of chiral profenofos was investigated through multispectral analysis, molecular docking, and density functional theory (DFT), employing human serum albumin (HSA) as the model protein. Fluorescence titration and lifetime measurements demonstrated that the interaction between chiral profenofos and HSA involves static quenching. Chiral profenofos forms a 1:1 complex with HSA at site II (subdomain IIIA), primarily driven by hydrophobic interactions and hydrogen bonds. Notably, the binding efficacy diminishes as temperature increases. Spectroscopic analyses confirm that chiral profenofos alters the microenvironment and structure of HSA, with the R-enantiomer exerting a greater impact than the S-enantiomer. Consequently, the toxicological implications of the R-profenofos is significantly more pronounced. Investigating the molecular-level toxic effects of chiral pesticides enhances the thoroughness of pesticide assessments, aids in understanding their distribution, metabolism, and associated risks, and facilitates the development of mitigation strategies.