旱生香茶菜二萜化合物细胞毒活性的三维构效研究

Plant Diversity ›› 2006, Vol. 01 ›› Issue (01): 95-99.

旱生香茶菜二萜化合物细胞毒活性的三维构效研究

易平1、2, 邱明华1**, 孙汉董1

1 中国科学院昆明植物研究所, 云南昆明 650204; 2 中国科学院研究生院, 北京 100039

出版日期:2006-02-25 发布日期:2014-01-14

3D QSAR Studies on Cytotoxin Actives of Ent- kauranoids from Isodon xerophilus ( Labiatae) by CoMFA

YI Ping-1、2, Qiu-Ming-Hua-1**, SUN Han-Dong-1

1 Laboratory of Phytochemi stry , K unming Institute of Botany , Chinese Academy of Sciences, Kunming 650204, China;
2 Graduate School of the ChineseAcademy of Sciences, Beijing 100039, China

Online:2006-02-25 Published:2014-01-14

摘要/Abstract

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(HL-60) 、人胃腺癌(MKN-28) 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。

关键词: 旱生香茶菜, 对映- 贝壳杉烯型二萜, 细胞毒活性, 三维定量构效关系, 比较分子力场法

Abstract:

It is our aim to establish the CoMFA models of the en-t kauranoids from Isodon x erophilus and guide the design for
new ant-i cancer drugs. The advanced 3D-QSAR ( quantitative structure- activity relationship) method CoMFA ( comparative molecular
field analysis) was used to study the QSAR relationship of en-t 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 en-t kauranoids,
and will be helpful to further design and find new drugs for higher ant-i cancer activities.

Key words: Isodon xerop hilus , En-t kaurenoids, Cytotoxicity, 3D-QSAR, CoMFA

中图分类号:

Q 946

易平1、2, 邱明华1**, 孙汉董1. 旱生香茶菜二萜化合物细胞毒活性的三维构效研究[J]. Plant Diversity, 2006, 01(01): 95-99.

YI Ping-, Qiu-Ming-Hua-**, SUN Han-Dong. 3D QSAR Studies on Cytotoxin Actives of Ent- kauranoids from Isodon xerophilus ( Labiatae) by CoMFA[J]. Plant Diversity, 2006, 01(01): 95-99.

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