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Host–guest interactions between β-cyclodextrin and diclofenac were simulated using the semi-empirical PM3, PM6, and ONIOM (B3LYP/3-21g: PM3 and B3LYP/3-21g: PM6) methods. The binding energy and the total stabilization energy (EONIOM) were used to confirm the most favorable inclusion complex structure. Thermodynamic parameters values show that the inclusion reaction is exothermic and an enthalpy-driven...
Host–guest interactions of a series of N-sulfamoyloxazolidinones with β-cyclodextrin have been investigated with molecular modeling, using PM3, PM6, ONIOM/2 methods, and NBO analysis. The complexes stabilities are influenced by the orientation and the nature of the substituted group in the phenyl of the guests. ONIOM/2 method was used to confirm the most favorable inclusion complex structure. The...
The inclusion interactions between β-cyclodextrin (β-CD) and diclofenac (DCF) were simulated using the semi-empirical 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...
In this work we studied the inclusion complexation of 4 N-Sulfamoyloxazolidinone derivatives in β-Cyclodextrin with 1:1 stoichiometry by molecular modeling, using semi-empirical PM3 method, quantum hybrid ONIOM/2 method and NBO analysis. The energy values found showed that the inclusion complex stability depend of substitution in the phenyl moiety of guest and the docking orientation. the quantum...
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