藤黄酸及其类似物抗肿瘤的定量构效关系

Anti-tumor QSAR of gambogic acid analogues

目的:研究藤黄酸及其类似物的抗肿瘤定量构效关系。方法:选取18个藤黄酸类似物,进行体外抑制人肝细胞性肝癌(SMMC-7721)的试验。采用经典二维定量构效关系方法,以IC50为活性参数,对所选化合物的疏水性参数、电性参数、立体参数和分子连接性指数进行研究。结果:获得了这些化合物分子力学结构参数与生物活性之间的QSAR方程。结论:通过对所得QSAR方程进行分析,可为通过化学修饰获得具有更好抗肿瘤活性的藤黄酸类化合物提供参考。

Aim ：To develop a quantitative structure/activity relationship （QSAR） model for predicting the anti-tumor activities of gambogic acid analogues. Methods： 18 of gambogic acid analogues were tested for their in vitro inhibitary activities in SMMC-7721 cells. Conventional 2D QSAR analysis was used to study QSAR descriptors such as logP, electronic and geometrical descriptions. Results： The equation calculated structural parameters and useful for predicting the activities of acid analogues. between IC50 s and structural was established between the the inhibitary activity of SMMC-7721 cells. Conclusion：The proposed model is gambogic acid analogues, and is helpful for designing of new anti-tumor gambogieacid analogues.