Please use this identifier to cite or link to this item: https://doi.org/10.1142/S0192415X02000156
Title: Computer automated prediction of potential therapeutic and toxicity protein targets of bioactive compounds from Chinese medicinal plants
Authors: Chen, Y.Z. 
Ung, C.Y. 
Keywords: Allicin
Camptotecin
Catechin
Chinese Natural Products
Drug Target
Molecular Mechanism of Chinese Medicinal Plants
Toxicology
Issue Date: 2002
Citation: Chen, Y.Z., Ung, C.Y. (2002). Computer automated prediction of potential therapeutic and toxicity protein targets of bioactive compounds from Chinese medicinal plants. American Journal of Chinese Medicine 30 (1) : 139-154. ScholarBank@NUS Repository. https://doi.org/10.1142/S0192415X02000156
Abstract: 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. © 2002 World Scientific Publishing Company & Institute for Advanced Research in Asian Science and Medicine.
Source Title: American Journal of Chinese Medicine
URI: http://scholarbank.nus.edu.sg/handle/10635/100317
ISSN: 0192415X
DOI: 10.1142/S0192415X02000156
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