Phytochemical databases of chinese herbal constituents and bioactive plant compounds with known target specificities
Phytochemical databases of chinese herbal constituents and bioactive plant compounds with known target specificities
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DOI：
10.1021/ci600288m
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发表时间：
2007-03-01
影响因子：
5.6
通讯作者：
Hylands, Peter J.
中科院分区：
文献类型：
--
作者：
Ehrman, Thomas M.;Barlow, David J.;Hylands, Peter J.
为促进化学信息学和分子建模在药用植物中的应用，建立了两个数据库。第一个包含240种常用中草药的已知化学成分数据，另一个包含生物活性植物化合物的目标特异性信息。结构可用于所有化合物。在中草药成分数据库中，进一步的详细信息包括普通和系统名称、化合物类别和骨架类型、相关草药的植物学和中文（拼音）名称、CAS注册号、手性、药理学和毒理学信息以及化学参考文献。对于生物活性植物化合物数据库，给出了分子靶点、IC50和相关测量以及相关植物物种的详细信息。对于中草药，列出了大约7000种独特的化合物，尽管有些化合物存在于不止一种草药中，但所有草药的总数为8264。对于生物活性植物化合物，2597种化合物对78个分子靶点有活性。两个数据库内部和之间的统计关系进行了探讨。
Two databases have been constructed to facilitate applications of cheminformatics and molecular modeling to medicinal plants. The first contains data on known chemical constituents of 240 commonly used Chinese herbs, the other contains information on target specificities of bioactive plant compounds. Structures are available for all compounds. In the case of the Chinese herbal constituents database, further details include trivial and systematic names, compound class and skeletal type, botanical and Chinese (pinyin) names of associated herb(s), CAS registry number, chirality, pharmacological and toxicological information, and chemical references. For the bioactive plant compounds database, details of molecular target(s), IC50 and related measures, and associated botanical species are given. For Chinese herbs, approximately 7000 unique compounds are listed, though some are found in more than one herb, the total number for all herbs being 8264. For bioactive plant compounds, 2597 compounds active against 78 molecular targets are covered. Statistical relationships within and between the two databases are explored.