Exploring the mechanisms of diazinon adsorption onto alpha and beta cyclodextrins through molecular dynamics simulations: Insights into environmentally friendly pesticide remediation

This study investigated the adsorption of Diazinon on alpha and beta-Cyclodextrins (CDs) through Molecular Dynamics Simulations. The entrance point variation in diazinon adsorption is analyzed, revealing distinct preferences for entry into alpha and beta-CDs. The center of mass distance of diazinon and CDs is investigated, highlighting the dynamic behavior within beta-CD. Interaction energies between diazinon, CD, and water are explored, emphasizing the significance of van der Waals interactions in diazinon adsorption. Hydrogen bonding analysis reveals preferential adsorption of diazinon on alpha-CD, attributed to the number and arrangement of hydrogen bonds. Free energy calculations using the Bennett acceptance ratio method indicate a stronger affinity of diazinon for alpha-CD, supported by molecular electrostatic potential maps. The study also examines the hydration capacity and water molecules' distribution, indicating differences between alpha and beta-CD. Radial distribution function analysis (RDF) illustrates the adsorption process, emphasizing water molecule expulsion upon diazinon entry. Structural stability is assessed through root mean squared deviation, indicating equilibrium attainment. Gibbs free energy calculations suggest stronger hydrophobic interactions in the alpha-CD cavity. This comprehensive analysis contributes valuable insights into the MD of diazinon-CDs interactions, shedding light on their adsorption mechanisms and potential applications in wastewater treatment.