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| 黄酮衍生物作为P糖蛋白抑制剂的构效关系研究 | |
| 引用本文： | 李燕,王永华,杨凌,等.黄酮衍生物作为P糖蛋白抑制剂的构效关系研究[J].大连理工大学学报,2007,47(1):15-20. |
| 作者姓名： | 李燕 王永华 杨凌 等 |
| 作者单位： | 1. 大连理工大学,化工学院,辽宁,大连,116012 2. 大连水产学院,生命科学与技术学院,辽宁,大连,116023 3. 中科院大连化学物理研究所,药用资源开发研究组,辽宁,大连,116023 |
| 基金项目： | 大连理工大学-中国科学院大连化学物理研究所合作科研探索基金 , 大连理工大学校科研和教改项目 , 国家重点基础研究发展计划(973计划) , 国家高技术研究发展计划(863计划) , 大连化物所创新基金 |
| 摘 要： | 黄酮类化合物对P糖蛋白外泵作用的抑制效果越来越引起人们的关注.使用偏最小二乘法(PLS)和MolconnZ分子参数计算程序, 首次成功地构建了特异性地结合到P糖蛋白NBD2位点的黄酮类抑制剂的二维定量构效关系(2D-QSAR)模型.所得到的模型(尤其是模型D)表现出良好的可靠性和预测性,较好地关联了该类化合物结构特点和其对P糖蛋白抑制活性.这些模型对进一步合成和开发黄酮类P糖蛋白抑制剂有指导作用. |
| 关 键 词： | 黄酮类 P糖蛋白 二维定量构效关系 偏最小二乘法 |
| 文章编号： | 1000-8608（2007）01-0015-06 |
| 修稿时间： | 2005-06-032006-12-11 |
Research on structure-activity relationship of inhibitory effects of flavonoid derivatives on P-glycoprotein |
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| LI Yan,WANG Yong-hu,YANG Ling,et al.Research on structure-activity relationship of inhibitory effects of flavonoid derivatives on P-glycoprotein[J].Journal of Dalian University of Technology,2007,47(1):15-20. | |
| Authors: | LI Yan WANG Yong-hu YANG Ling |
| Institution: | 1. School of Chem. Eng., Dallan Univ. of Technol., Dalian 116012, China; 2. School of Biol. Sci. and Technol., Dalian Fisheries Univ., Dalian 116023, China; 3. Lab. of Pharmaceutical Res. Discovery, Dallan Inst. of Chem. Phys., Chin. Acad. of Sci. , Dalian 116023, China |
| Abstract: | Inhibitory effects of the flavonoid derivatives on P-glycoprotein(P-gp)-mediated drug efflux have attracted more and more interest of researchers.By applying a computation method combining the partial least squares method and MolconnZ module,the structure-activity relationship of a series of the flavonoid inhibitors specifically binding to the NBD2 site of P-gp was conducted.All of the resultant models(especially the model D) inhibited proper reliability and predictability,which well correlated the structural features of these compounds with their inhibitory effects on P-gp.These models will be of value for further screening and developing the flavonoid-based P-gp inhibitors. |
| Keywords: | flavonoid P-glycoprotein 2D-quantitative structure-activity relationship partial least squares method |
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