| 芹菜素和山萘酚对细胞色素CYP1A2抑制机理研究 |
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| 引用本文： | 刘明,何琳,徐峻,黄民,罗海彬.芹菜素和山萘酚对细胞色素CYP1A2抑制机理研究[J].计算机与应用化学,2011,28(1). |
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| 作者姓名： | 刘明 何琳 徐峻 黄民 罗海彬 |
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| 作者单位： | 中山大学药学院,广东,广州大学城,510006 |
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| 基金项目： | “重大新药创制”科技重大专项(No.2009ZX09304-003)资助项目 |
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| 摘 要： | 目的:我们先前的体外肝微粒体抑制活性实验,已证实芹菜素和山萘酚对细胞色素CYP 1A2有较强的抑制作用。然而,其抑制机理仍然未知。分子模拟方法能更好了解这2个天然产物对1A2的抑制机理。方法:采用分子对接、分子动力学模拟及结合自由能计算的方法,研究它们对1A2的抑制作用。结果:芹菜素和山萘酚对1A2的预测结合自由能分别是-18.01和-16.40 kcal/mol,这与实验抑制活性结果一致。在1A2结合口袋中,残基呈平面性排列,与平面芹菜素和山萘酚存在紧密的范德华和疏水相互作用,因而小分子有较强的抑制作用。此外,活性位点残基也与小分子发生氢键和盐桥等相互作用,使小分子在结合口袋中的位置得到固定。
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| 关 键 词： | 细胞色素1A2 芹菜素 山萘酚 抑制机理 动力学模拟 |
Inhibitory mechanisms of apigenin and kaempfero towards human cytochrome P450 1A2 |
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| Liu Ming,He Lin,Xu Jun,Huang Min,Luo Haibin.Inhibitory mechanisms of apigenin and kaempfero towards human cytochrome P450 1A2[J].Computers and Applied Chemistry,2011,28(1). |
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| Authors: | Liu Ming He Lin Xu Jun Huang Min Luo Haibin |
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| Affiliation: | Liu Ming,He Lin,Xu Jun,Huang Min and Luo Haibin~* (School of Pharmaceutical Sciences,Sun Yat-Sen University,Guangzhou,510006,Guang dong,China) |
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| Abstract: | OBJECTIVE our previous experiment revealed that apigenin and kaempferol exhibited strong inhibition against human cytochrome P450 1A2.However,the inhibitory mechanisms remain to be unclear.Molecular modeling can help to get a better understanding of the inhibitory mechanisms of the two natural products.METHODS docking,molecular dynamics simulations,and MM-PBSA methods were performed to explore the interaction modes between the ligands and 1A2.RESULTS and CONCLUSION the binding free energies for apigenin and... |
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| Keywords: | CYP 1A2 inhibitory mechanism apigenin daempfero simulations |
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