Computer automated prediction of potential therapeutic and toxicity protein targets of bioactive compounds from Chinese medicinal plants
Computer automated prediction of potential therapeutic and toxicity protein targets of bioactive compounds from Chinese medicinal plants
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DOI：
10.1142/s0192415x02000156
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发表时间：
2002-01-01
影响因子：
5.7
通讯作者：
Ung, CY
中科院分区：
文献类型：
--
作者：
Chen, YZ;Ung, CY
了解中药活性成分的分子机制和药理作用对于促进中药新疗法的科学评价具有重要意义。这对基于中药机理的新药开发具有重要意义。实现这一任务的关键一步是确定CMP化合物的治疗和毒性蛋白质靶点。在这项工作中，新开发的计算机软件INVDOCK用于自动识别的几个生物活性化合物从中国药用植物中分离的潜在的治疗和毒性的目标。该软件搜索蛋白质数据库以找到CMP化合物可以结合或弱结合的蛋白质。对三种CMP化合物（大蒜素、儿茶素和campotecin）的INVDOCK结果显示，60%的计算机识别的潜在治疗性蛋白质靶点和27%的计算机识别的潜在毒性靶点已被实验涉及或证实。该软件可作为一种快速、低成本的工具，为中草药及其他天然产物活性成分的分子机制和药理学研究提供便利。
Understanding the molecular mechanism and pharmacology of bioactive compounds from Chinese medicinal plants (CMP) is important in facilitating scientific evaluation of novel therapeutic approaches in traditional Chinese medicine. It is also of significance in new drug development based on the mechanism of Chinese medicine. A key step towards this task is the determination of the therapeutic and toxicity protein targets of CMP compounds. In this work, newly developed computer software INVDOCK is used for automated identification of potential therapeutic and toxicity targets of several bioactive compounds isolated from Chinese medicinal plants. This software searches a protein database to find proteins to which a CMP compound can bind or weakly bind. INVDOCK results on three CMP compounds (allicin, catechin and camptotecin) show that 60% of computer-identified potential therapeutic protein targets and 27% of computer-identified potential toxicity targets have been implicated or confirmed by experiments. This software may potentially be used as a relatively fast-speed and low-cost tool for facilitating the study of molecular mechanism and pharmacology of bioactive compounds from Chinese medicinal plants and natural products from other sources.