缬草醇衍生物定量构效关系模型的构建及其在镇静活性筛选中的应用  

Build of QSAR from Valeriama faurier Brig and application in sedative activity screening for compounds

作　　者：李栢林[1] 张振学[2] 

机构地区：[1]中国医科大学基础医学院,辽宁沈阳110001 [2]沈阳化工学院化学工程学院,辽宁沈阳110142

出　　处：《沈阳药科大学学报》2006年第6期361-365,共5页Journal of Shenyang Pharmaceutical University

摘　　要：目的建立2种缬草醇型倍半萜镇静活性与其结构定量构效关系的模型,试图对从北缬草中分离得到的多种缬草醇型倍半萜的镇静活性进行预测。方法采用比较分子力场方法建立两种模型分子(CoMFA Model 1及CoMFA Mode 2)研究缬草醇型倍半萜的三维定量构效关系。结果根据建立的三维定量构效关系模型预测了由北缬草中分离出来的6个愈创木烷单体化合物的镇静活性,该结果与体内实验的实测结果有较好的一致性。结论建立的CoMFA Mode1 1及CoMFAMode1 2具有较好的预测能力,具有一定的可信度。Objective To establish three dimensional quantitative structure sedative activity relationship for a series of kessoglycol derivatives, to give direction for future sedative activity studies in the body（ in vitro ） ; to provide more information for the structural modification and the screening for high activity, low toxicity compounds; to take precaution against blindness for screening activities of natural products. Methods The sedative activities for a series of kessoglycol derivatives isolated from Valeriama faurier Brig were calculated using 3D-QSAR Model method, and compared with the experimental results in body. Results The 3D-QSAR Model （CoMFA Model 1 and CoMFA Model 2） was established through the study of three dimensional quantitative structure activity relationship for a series of kessoglycol derivatives. The sedative activity tendency for monomer compound of six kinds of guaiane isolated from Valeriama faurier Brig was calculated using this model, and the results were consistent with that obtained from sedative activity experiments in body. Conclusions It is proved that the 3D-QSAR Model has better predictability, and to a certain extent it has given significant direction for future sedative activity experiments.

关 键 词：药物化学 定量构效关系 镇静活性 北缬草 愈创木烷 比较分子力场 

分 类 号：R322.81[医药卫生—人体解剖和组织胚胎学]