摘要
采用了基于蛋白质药效团匹配的化合物评价策略.以配体分子为提问结构对相应数据库进行反向筛选,根据筛选结果可以得到提问分子在人体内可能的作用受体,并以此为依据进行分子结构改造,以加强配体分子的结合专一性.选取环氧合酶2的专一性抑制剂Rofecoxib按照药效团匹配方法进行反向筛选评价,结果与实验事实吻合,并且提出了一个Rofecoxib的潜在靶标.此方法为未知化合物的功能预测和"老药新用"提供了一种新方法、新思路.
A strategy which evaluated compounds by a pharmacophore - matching method is adopted. That is to inverse screening by a questionary compound based on a related database, and find out the potential targets of this compound in human body. And to modify the compound structure according to the results which in order to strengthing the specificity of this compound. A special inhibitor of COX - 2-Rofecoxib is selected as example, the result accords well with experiments and raises a new potential target of Rofecoxib. It proves the strategy can offer a new method for predicting function of compounds.
出处
《哈尔滨商业大学学报（自然科学版）》
CAS
2007年第6期641-643,659,共4页
Journal of Harbin University of Commerce：Natural Sciences Edition
基金
2007年黑龙江省研究生创新科研项目(YJSCX2007-0219HLJ)
关键词
反向筛选
蛋白质药效团
药物设计
功能预测
inverse screening
protein pharmacophore
drug design
function prediction
