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Citation: REN Xudong, XIA Donghui, LI Hua. Prediction of the Retention Behavior of Chiral Compounds in Protein Stationary Phase Column Using Molecular Docking[J]. Chinese Journal of Applied Chemistry, ;2012, 29(11): 1324-1328. doi: 10.3724/SP.J.1095.2012.00569 shu

Prediction of the Retention Behavior of Chiral Compounds in Protein Stationary Phase Column Using Molecular Docking

1.
Institute of Analytical Science, Northwest University, Xi'an 710069, China

Corresponding author: LI Hua,
Received Date: 25 December 2011
Available Online: 7 March 2012
Fund Project: 国家自然科学基金(20975081)资助项目 (20975081)西北大学研究生创新基金交叉学科项目(09YJC18) (09YJC18)

The molecular docking techniques were used for predicting the interactions of two chromatographic stationary phase proteins with four pairs of chiral compounds,respectively.The results showed that the order of predicted binding free energies(ΔG) were consistent with the experimental order of chromatographic elution peaks(R-(+) and S-(-) type).Furthermore,the order of the absolute value of binding free energies difference(Δ(ΔG)) of the enantiomers(R-(+) and S-(-) type) were consistent with the experimental separation factor(α).These suggest that the capability protein to identify different chiral compounds and the elution order of compounds(R-(+) and S-(-) type) could be reflected by molecular docking.
- protein stationary phase,
- chiral separation,
- enantiomers,
- molecular docking
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