【摘要】 计算机辅助药物设计可区分为直接和间接药物设计方法。如果受体蛋白的三维结构已经阐明 ,便可根据与配体的作用位点而设计相应新药结构 ;如果受体的三维结构尚不知 ,则从与受体相作用的一系列配体以推测受体的作用位点。本文介绍本实验室应用这类方法试行设计新药的研究。更多还原

【Abstract】 Computer aided drug design is based on the interaction between ligand and protein molecules.Our attempts to design new drug molecules by means of such method are shown in the present review.Based on the X ray crystal structurre of huperzine A acetylcholinestrase complex,we tried to modify the structure of huperzine A.The selective action of tetrahydropalmatine and stepholidine with dopamine receptors have been studied in order to design new drug molecules.The action mechanism of ohmefentanyl,a potent analgesic,with μ opioid receptor was studied,and the possible active sites were suggested.更多还原