云南重楼中三萜皂苷类化合物抑制鼻咽癌细胞活性的三维定量构效关系研究  

3D-QSAR studies of triterpenoid saponins from Paris polyphylla var. yunnanensis as anticancer agents in human nasopharyngeal carcinoma epithelial cells

作　　者：吴霞[1] 冯毅凡[1] 李药兰[2] 

机构地区：[1]广东药学院中心实验室,广东广州510006 [2]暨南大学中药及天然药物研究所,广东广州510632

出　　处：《广东药学院学报》2015年第2期149-155,共7页Academic Journal of Guangdong College of Pharmacy

基　　金：国家自然科学基金项目(81202429)

摘　　要：目的研究云南重楼中的三萜皂苷类化合物的结构与生物活性之间的关系。方法采用比较分子场分析(Co MFA)和比较分子相似性指数分析(Co MSIA)方法,进行偏最小二乘法(PLS)分析,建立云南重楼中15个具有抗鼻咽癌活性的三萜皂苷类化合物的三维定量构效关系(3D-QSAR)模型,通过三维等势图分析说明该系列化合物在分子立体场、静电场、疏水场和氢键场的分布与生物活性之间的相关性。结果 Co MFA场和Co MSIA场的交叉验证系数(r2cv)分别为0.598和0.699,非交叉验证系数(r2)分别为0.999和1.000,所得模型具有良好的预测能力和拟合能力。结论明确了云南重楼三萜皂苷类化合物中对抑制鼻咽癌活性影响较大的基团或原子。Objective To determine the structure-activity relationship of triterpenoid saponins from Paris polyphylla var. yunnanensis. Methods The comparative molecular field analysis （CoMFA） and comparative molecular similarity indices analysis （CoMSIA） methods were used. Three dimensional quantitative structure-activity relationship （3D-QSAR） model of 15 triterpenoid saponins with cytotoxic effects on human nasopharyngeal cells was established by partial least square （PLS） analysis. Three dimensional contour maps generated by the CoMFA and CoMSIA models were employed to explain the correlations between structure and biological activity of compounds in steric, electrostatic, hydrophobic, hydrogen bond donor and hydrogen bond acceptor fields. Results The CoMFA and CoMSIA models gave r2v values of 0.598 and 0.699,rz values of 0.999 and 1.000, respectively. The models had good prediction abilities and fitting abilities. Conclusion The key structural requirements responsible for inhibition of cytotoxic effects on CNE cells were explicited.

关 键 词：云南重楼 三萜皂苷类化合物 抗鼻咽癌活性 三维定量构效关系 

分 类 号：R284[医药卫生—中药学] R285[医药卫生—中医学]