For the first time, the adsorption of pesticides such as azinphos-methyl and methamidophos by polyamidoamine (PAMAM) derivatives was studied. Amine groups of PAMAM (G4 and G5) were functionalized with different biomolecules such as folic acid, coumarine, arginine, lysine, and asparagine. Subsequently, the synthesized compounds were used to trap organophosphates (OP), and its affinity to do so was measured by high-performance liquid chromatography (HPLC). The obtained experimental data was compared with the interaction energy values obtained through a nanoinformatic methodology, by using conformational sampling through Euler angles and semi-empirical quantum mechanical calculations. Both, the experimental and the in silico methodology can be employed to screen with high accuracy the molecular interactions between OP agents and the functionalized PAMAM. Furthermore, affinity results by HPLC and molecular dynamics were supported by in vitro enzyme acetylcholinesterase activity assays.
Áreas temáticas de ASJC Scopus
- Química (todo)