Research and development of 3D molecular structure database of traditional Chinese drugs

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.