Computer-aided molecular modeling study of enantioseparation of iodiconazole and structurally related triadimenol analogues by capillary electrophoresis: Chiral recognition mechanism and mathematical model for predicting chiral separation

Analytica Chimica Acta

Volumn 718, Issue , 2012, Pages 138-147

  Li, Wuhong ^a,b   Tan, Guangguo ^a,b   Zhao, Liang ^a   Chen, Xiaofei ^a,b   Zhang, Xinrong ^a   Zhu, Zhenyu ^a,b   Chai, Yifeng ^a,b  

^a SECOND MILITARY MEDICAL UNIVERSITY   (China)

^b SHANGHAI KEY LABORATORY FOR PHARMACEUTICAL METABOLITE RESEARCH   (China)

Author keywords

Chiral recognition mechanism; Enantioseparation; Hydroxypropyl cyclodextrin; Iodiconazole; Mathematical model; Molecular modeling

Indexed keywords

ANALYTES; ANTIFUNGAL DRUGS; CHIRAL RECOGNITION MECHANISMS; CHIRAL SELECTOR; CHIRAL SEPARATIONS; ENANTIOMERIC SEPARATION; ENANTIOSEPARATIONS; ENERGY CALCULATION; FACE TO FACE; HYDROXYL GROUPS; IODICONAZOLE; MATHEMATICAL EQUATIONS; MOLECULAR DOCKING; MOLECULAR MECHANICS CALCULATIONS; MOLECULAR MODELING STUDIES; PHENYL GROUP; PHENYL RINGS; SEPARATION CONDITION; STRUCTURAL FEATURE;

BINDING ENERGY; CAPILLARY ELECTROPHORESIS; CHIRALITY; ENANTIOMERS; FLUORINE; FORECASTING; FUNCTIONAL GROUPS; FUNGICIDES; HYDROGEN; HYDROGEN BONDS; MOLECULAR GRAPHICS; MOLECULAR MECHANICS; MOLECULAR MODELING; SEPARATION;

MATHEMATICAL MODELS;

ANTIFUNGAL AGENT; CARBON; FLUORINE; HYDROXYL GROUP; HYDROXYPROPYL GAMMA CYCLODEXTRIN; IODICONAZOLE; N METHYL; PHENYL GROUP; TRIADIMENOL; UNCLASSIFIED DRUG;

ARTICLE; COMPUTER AIDED DESIGN; CONTROLLED STUDY; DRUG STRUCTURE; ELECTROPHORESIS; ENANTIORECOGNITION; ENANTIOSELECTIVITY; ENERGY; HYDROGEN BOND; MATHEMATICAL MODEL; MOLECULAR DOCKING; MOLECULAR RECOGNITION; PRIORITY JOURNAL;

ANTIFUNGAL AGENTS; BENZYLAMINES; COMPUTER SIMULATION; ELECTROPHORESIS, CAPILLARY; GAMMA-CYCLODEXTRINS; MODELS, CHEMICAL; MODELS, MOLECULAR; STEREOISOMERISM; TRIAZOLES;

EID: 84862830560     PISSN: 00032670     EISSN: 18734324     Source Type: Journal    
DOI: 10.1016/j.aca.2012.01.007     Document Type: Article

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