Simulation docking of an anti-bacterial in β-cyclodextrin

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 hybrid ONIOM/2 method was used to confirm the most favorable inclusion complex structure. We have demonstrate the type of interaction between host and guests.