引用本文:
任旭东, 夏冬辉, 李华. 分子对接预测手性化合物在蛋白质固定相色谱柱上的保留行为[J]. 应用化学,
2012, 29(11): 1324-1328.
doi:
10.3724/SP.J.1095.2012.00569
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
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
分子对接预测手性化合物在蛋白质固定相色谱柱上的保留行为
English
Prediction of the Retention Behavior of Chiral Compounds in Protein Stationary Phase Column Using Molecular Docking
Abstract:
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.
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Key words:
- protein stationary phase
- / chiral separation
- / enantiomers
- / molecular docking
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