A Traditional Chinese Medicine Plant-Compound Database and Its Application for Searching #
BioChem Press, Aijun Lu, Bing Liu, Haibo Liu, Jiaju Zhou, Guirong Xie · 2004
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 name and synonyms, physical properties, bioactivity data, formula, molecular weight, CAS Registry Number and 2D, 3D structure of the molecule but also detailed information on their natural source, including Latin name, English name, pinyin name, used part, indication, family, and curative effect. In order to present a basic profile of the database to the user, some statistic data are provided. The result shows that lots of hot bioactive records are in the database and also that the molecular weight and calculated LogP values are in agreement with previous research of drug database. The plant information in database is helpful to understanding the mechanism of the Traditional Chinese Medicine and relationship between Traditional Chinese Medicine and western medicine. Finally, a pharmacophore searching for HIV protease inhibitor in this database has been carried out. Database search results shows that there are many novel potential HIV–1 protease inhibitors in this database, which will be helpful for designing new HIV protease inhibitor leads.