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旱生香茶菜二萜化合物细胞毒活性的三维构效研究
3D QSAR Studies on Cytotoxin Actives of Ent-kauranoids from Isodon xerophilus (Labiatae) by CoMFA
【摘要】 应用比较分子力场法(COMFA)研究了一系列旱生香茶菜二萜化合物对人红细胞白血病(K562)、人早幼粒白血病(HL60)、人胃腺癌(MKN28)和人结肠癌(HCT)细胞体外抗肿瘤活性进行了三维定量构效关系的初步研究,其结果将为香茶菜二萜的结构修饰和简化,先导化合物的发现提供理论依据。
【Abstract】 It is our aim to establish the CoMFA models of the ent-kauranoids from Isodon xerophilus and guide the design for new anti-cancer drugs.The advanced 3D-QSAR (quantitative structure-activity relationship) method CoMFA (comparative molecular field analysis) was used to study the QSAR relationship of ent-kauranoids with cytotoxicity activity in vitro and led to four CoMFA models.The results of CoMFA models reveal the 3D-relationship between bioactivities and structures of these ent-kauranoids,and will be helpful to further design and find new drugs for higher anti-cancer activities.
【Key words】 Isodon xerophilus； Ent-kaurenoids； Cytotoxicity； 3D-QSAR； CoMFA；
- 【文献出处】 云南植物研究 ,Acta Botanica Yunnanica , 编辑部邮箱 ,2006年01期
- 【分类号】R284
- 【被引频次】6
- 【下载频次】297