title: Enantioseparation of four organophosphonate derivatives on N-(3,5-dinitrobenzoyl)-L-leucine-n-propylamide stationary phase by molecular modeling.
abstract: Four groups of organophosphonate derivatives enantiomers were separated on N-(3,5-dinitrobenzoyl)-S-leucine chiral stationary phase. The three-dimensional structures of the complexes between the single enantiotopic chiral compounds and chiral stationary phase have been studied using molecular model and molecular dynamics simulation. Detailed results regarding the conformation, auto-docking, and thermodynamic estimation are presented. The elution order of the enantiomer could be determined from the energy. The predicted chiral discrimination was obtained by computational results.
authors.affiliation: Department of Chemistry, Xinxiang University, Xinxiang, People's Republic of China.
authors.forename: Bing
authors.initials: B
authors.lastname: Liu
authors.forename: Yong
authors.initials: Y
authors.lastname: Zhou
authors.forename: Guo-Sheng
authors.initials: GS
authors.lastname: Yang
authors.forename: Hassan Y
authors.initials: HY
authors.lastname: Aboul-Enein
mesh_terms: D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D007930:Leucine / Q000031:analogs & derivatives* / Q000737:chemistry*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D063065:Organophosphonates / Q000737:chemistry* / Q000302:isolation & purification*; D013237:Stereoisomerism
chemical_list: C584869:N-(3,5-dinitrobenzoyl)-L-leucine-n-propylamide; D063065:Organophosphonates; D007930:Leucine