Influence of degree of substitution on the host-guest inclusion complex between ionic liquid substituted β-cyclodextrins with 2,4-dichlorophenol: An electrochemical, NMR and molecular docking studies

An integrated approach using ozone nanobubble and cyclodextrin inclusion complexation to enhance the removal of micropollutants

“…The binding energies and molecular structures of the complexes were determined when O3 and/or 4-chlorophenol were introduced into the HPβCD cavity. AutoDock's Lamarkian Genetic Algorithm (LGA) was applied to identify possible binding modes of O3 and/or 4-chlorophenol with HPβCD through the entire process (Rasdi et al, 2019). A three-dimensional grid box of 52, 48, and 50 Å size in the x, y, and z directions was constructed using Autogrid (Scripps Research Institute, San Diego, USA) with a spacing of 0.375 Å centred on HPβCD.…”

“…The grid box was appropriately designed to sufficiently enclose not only the HPβCD hollow region but also its exterior part. The interaction energy (ΔE) was then calculated by considering different molecular forces, including Van der Waals, electrostatics, hydrogen bonding, desolvation, and torsional (Rasdi et al, 2019). Different conformations with different binding energies were generated, and the most stable conformation with the lowest ΔE energy value was identified as the best binding mode in each docking simulation.…”

“…To further elucidate the inclusion geometry of O3 and 4-chlorophenol with HPβCD, molecular docking simulations were carried out, which can indicate how O3 and 4-chlorophenol molecules could be arranged inside the HPβCD cavity in energetically favourable orientations (Gupta, et al, 2018;Rasdi et al, 2019). Five conformations with different binding energies for each scenario were generated, and their docking configurations and interaction energies are shown in Tables S1-S3.…”