中药有效成分三维结构数据库的开发和研究

Research and Development of 3D Molecular Structure Database of Traditional Chinese Drugs

介绍了北京大学中药有效成分三维结构数据库软件系统的结构、功能及开发步骤,该数据库系统不仅仅提供6500个中草药有效成分的二维和三维结构以及其它各类相关信息,同时拥有功能强大的数据库查询、维护及分子表达系统.在该系统中,用户可以交互式地实现多种分子特征的查询以及二维子结构的查询查询得到的分子可以直接在北京大学药物设计系统(PKUDDS)中进行三维结构的显示和分析.该数据库系统和我们科研组开发的北京大学药物设计系统以及中草药信息、系统构成了完整的基于中药的药物设计系统该系统已经用于NS3-NS4A蛋白酶抑制剂以及其它本系的研究并取得了很好的结果.

In this paper, the structure, function and development of the 3D Molecular Structure Database of Traditional Chinese Drugs (3D - MSDT) are introduced. The database system not only includes the 2D and 3D structures and other concerned information for about 6500 effective elements in Traditional Chinese Drugs, but also bears powerful database maintenance and molecular visualization functions. In this database system, the users can carry out the queries of many types of molecular properties and 2D substructures matching. The obtained molecules can be transferred in to the Peking University Drug Design System (PKUDDS) for molecular visualization and analyses. The 3D - MSDT system, combined with the Traditional Chinese Medicine Drug Information System and the Peking University Drug Design System developed in our group constitute a integrated drug design system based on Traditional Chinese Drugs. This system has been applied to discover new potential inhibitors of NS3 - NS4A protease, and the results are very encouraging.