Title :
Simulation docking of an anti-bacterial in β-cyclodextrin
Author :
Karim, Dinar ; Khalil, Sahra ; Mekki, Kais
Author_Institution :
Lab. of Phys. Chem., Univ. of 08 Mai 1945, Guelma, Algeria
Abstract :
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.
Keywords :
antibacterial activity; molecular configurations; orbital calculations; organic compounds; perturbation theory; stoichiometry; β-cyclodextrin; 4 N-Sulfamoyloxazolidinone derivatives; NBO analysis; antibacterial; docking orientation; energy value; inclusion complexation; molecular modeling; phenyl moiety; quantum hybrid ONIOM/2 method; semiempirical PM3 method; simulation docking; stoichiometry; Antibacterial activity; Cavity resonators; Chemistry; Educational institutions; Geometry; Hydrogen; Thermodynamics; β-cyclodextrin; N-sulfamoyloxazolidinones; NBO analysis; ONIOM calculations; PM3; interactions; optimisation;
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.2013.6552700
