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

fYear

2013

fDate

28-30 April 2013

Firstpage

1

Lastpage

4

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;

fLanguage

English

Publisher

ieee

Conference_Titel

Modeling, Simulation and Applied Optimization (ICMSAO), 2013 5th International Conference on

Conference_Location

Hammamet

Print_ISBN

978-1-4673-5812-5

Type

conf

DOI

10.1109/ICMSAO.2013.6552700

Filename

6552700