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| 7,9,10,11位取代喜树碱衍生物的二维定量构效关系研究 |
| 吕加国,朱驹,张锐豪,季海涛,周有骏,张万年,朱杰 |
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| 摘要: |
| 目的:对7,9,10,11位取代的喜树碱衍生物进行二维定量构效关系(2D-QSAR)研究,进一步探讨该类化合物的抑酶作用方式。方法:对计算所得的理化、量化描述参数进行预选后采用编最小二乘法(PLS)拟合方程。结果:得到了相关性较好且有较强预测能力的2D-QSAR方程,并成功地对5个检验组化合物作出了活性预测。结论:通过QSAR研究并结合构效关系研究结果,对喜树碱类化合物抑制拓扑异构酶Ⅰ的作用方式有了更深入的了解,为合理药物设计打下了基础。 |
| 关键词: 喜树碱、二维定量构效关系、偏最小二乘法 |
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| Dimension quantity structure-activity relationship analysis of 7,9,10 and 11 sites substituted camptothecin analogues |
| 吕加国,朱驹,张锐豪,季海涛,周有骏,张万年,朱杰 |
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| Abstract: |
| Objective:To analyze dimension quantity structure-activity relationship (2D-QSAR) of 7,9,10 and 11 sites substituted analogues of camptothecin and explore the mechanism of camptothecin analogues inhibitting enzyme. Methods:First preselected the parameters and then modeled the equation using PLS method. Results:A correlative equation was obtained and the predictive ability of the resulting equation had been successfully tested by 5 comptothecin analogues. Conclusion:Depending on the QSAR results and SAR conclusions, the interaction pattern between camptothcin analogues and ToPo Ⅰ is better understood and provides a base for the reliable drug design. |
| Key words: camptothecin dimension quantity structure-activity relationship partial least square |
