A Traditional Chinese Medicine Plant-Compound Database and it's Application for Searching

Internet Electronic Conference of Molecular Design 2003, November 23 – December 6 Abstract This article describes a Traditional Chinese Medicine Plant-Compound Database and an application case of database searching for HIV protease inhibitor. It offers not only basic compound properties such as English names and synonyms, physical properties, natural sources, bioactivity data, formula, molecular weight, CAS Registry Number and 2D, 3D structure of the molecule but also detailed information on their nature source, including Latin name, English name, Pinyin name, used part, indication, family, and curative effects. In order to present a basic profile to the user of the database, some statistic data are provided. The result shows that lots of hot bioactive records are in the database and also the molecular weight and calculated LogP value is rational and in agreement with previous research of drug database. The plant information in database is helpful to understand the mechanism of the Traditional Chinese Medicine and the relationship between Traditional Chinese Medicine and Western medicine too. Finally, a pharmacophore searching for HIV protease inhibitor in this database has been carried out. Result shows that there are many novel structures that may possess potential HIV-1 protease inhibitor bioactivity, which will be helpful for designing new HIV protease inhibitor leads.