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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. October 2004, Volume 3, Number 10, 672-683 |
A Traditional Chinese Medicine Plant-Compound Database and Its Application for Searching
Aijun Lu, Bing Liu, Haibo Liu, Jiaju Zhou, and Guirong Xie
Internet Electron. J. Mol. Des. 2004, 3, 672-683
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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 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.
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