Title :
The inclusion interaction between an anti inflamatory with β-cyclodextrin
Author :
Sahra, Khalil ; Dinar, Karim ; Kadri, Mekki
Author_Institution :
Lab. of Phys. Chem., Univ. of Guelma, Guelma, Algeria
Abstract :
The inclusion interactions between β-cyclodextrin (β-CD) and diclofenac (DCF) were simulated using the semiempirical PM3 and ONIOM (B3LYP/3-21g: PM3) methods. The modeling results showed that the most stable geometry of DCF into β-CD complex is B orientation inclusion, in which the phenyl acetate moiety is included inside the hydrophobic cavity of β-CD. The results showed that the binding energy (BE) and total stabilization energy (EONIMO) of B orientation are lower than A orientation, indicating that the B orientation is more stable than the A orientation, Furthermore, it can be deduced from the results obtained by NBO analysis that the main driving forces of DCF/β-CD are weak hydrogen bonding interaction.
Keywords :
PM3 calculations; binding energy; biochemistry; hydrogen bonds; molecular biophysics; molecular configurations; molecule-molecule collisions; orbital calculations; organic compounds; β-cyclodextrin complex; β-cyclodextrin hydrophobic cavity; A orientation; B orientation inclusion; NBO analysis; ONIOM method; anti inflamatory; binding energy; diclofenac stable geometry; driving forces; inclusion interaction; phenyl acetate; semiempirical PM3 method; total stabilization energy; weak hydrogen bonding interaction; Bonding; Cavity resonators; Chemistry; Geometry; Hydrogen; Optimized production technology; Thermodynamics; β-cyclodextrin; Diclofenac; Inclusion complex; NBO; ONIOM; PM3;
Conference_Titel :
Modeling, Simulation and Applied Optimization (ICMSAO), 2013 5th International Conference on
Conference_Location :
Hammamet
Print_ISBN :
978-1-4673-5812-5
DOI :
10.1109/ICMSAO.2013.6552698
