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Theoretical assessment of Chiral recognition of Whelk-O1 for Chiral compounds.
Author(s):
1. Yu Cao: Department of Pharmaceutical and Biological Engineering, Sichuan University, 610065 Chengdu, China
2. Xianlong Wang: School of Life Science and Technology, University of Electronic Science and Technology of China, Chengdu, China
3. Shun Yao: Department of Pharmaceutical and Biological Engineering, Sichuan University, 610065 Chengdu, China
4. Qiang Cheng: Department of Pharmaceutical and Biological Engineering, Sichuan University, 610065 Chengdu, China
5. Hang Song: Department of Pharmaceutical and Biological Engineering, Sichuan University, 610065 Chengdu, China
Abstract:
In order to perform a qualitative analysis of chiral separation and explore the separation mechanism, the docking method was used to study the intermolecular interactions between the Whelk-O1 HPLC chiral stationary phase and the given enantiomers. Thirteen typical chiral analytes were selected and docked with Whelk-O1 using AutoDock 4.0 and the simulation results were in accordance with the three-point interaction theory. By comparison with the experimental results, the method was showed to be a feasible and efficient way to predict the elution order of the enantiomers of chiral compounds.
Page(s): 102-106
DOI: DOI not available
Published: Journal: Journal of Chemical Society of Pakistan, Volume: 34, Issue: 1, Year: 2012
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