| 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 |
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| 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 |
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| 作者姓名： | 任旭东 夏冬辉 李华 |
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| 作者单位： | (西北大学分析科学研究所 西安 710069) |
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| 基金项目： | 国家自然科学基金(20975081)资助项目;西北大学研究生创新基金交叉学科项目 |
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| 摘 要： | 利用分子对接技术预测了2种蛋白质固定相分别与4对手性化合物的相互作用情况。 结果表明，预测结合自由能(ΔG)的大小与对映体（R-(+)型和S-(-)型）的出峰顺序一致；结合自由能差值的绝对值(Δ(ΔG))与实验分离因子(α)大小顺序一致。 说明分子对接可以反映蛋白质对不同的手性化合物的识别能力和化合物R-(+)型和S-(-)型的出峰顺序。
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| 关 键 词： | 蛋白质固定相 手性分离 对映体 分子对接 |
| 收稿时间： | 2011-12-25 |
| 修稿时间： | 2012-03-06 |
Prediction of the Retention Behavior of Chiral Compounds in Protein Stationary Phase Column Using Molecular Docking |
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| 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 |
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| Authors: | REN Xudong XIA Donghui LI Hua |
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| Affiliation: | (Institute of Analytical Science,Northwest University,Xi′an 710069,China) |
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| 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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| Keywords: | Protein Stationary Phase enantioseparation Enantiomers molecular docking |
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