Discovering active compounds from mixture of natural products.pdf

ORIGINAL ARTICLE Discovering active compounds from mixture of natural products by data mining approach Yi Wang ? Yecheng Jin ? Chenguang Zhou ? Haibin Qu ? Yiyu Cheng Received: 8 August 2007 / Accepted: 19 February 2008 / Published online: 5 March 2008
International Federation for Medical and Biological Engineering 2008 Abstract Traditionally, active compounds were discov- ered from natural products by repeated isolation and bioassays, which can be highly time consuming. Here, we have developed a data mining approach using the casual discovery algorithm to identify active compounds from mixtures by investigating the correlation between their chemical composition and bioactivity in the mixtures. The efficacy of our algorithm was validated by the cytotoxic effect of Panax ginseng extracts on MCF-7 cells and compared with previous reports. It was demonstrated that our method could successfully pick out active compounds from a mixture in the absence of separation processes. It is expected that the presented algorithm can possibly accel- erate the process of discovering new drugs. Keywords Quantitative composition–activity relationship
Causality
Bioassay-guided isolation
Drug discovery
Traditional chinese medicine 1 Introduction Natural products like alkaloids and terpenes from medical plants and some bacteria, steroids from marine animals, macromolecular products have been important sources for drug discovery [9]. It has been reported that over 70% of new anti-cancer drugs are isolated from natural products or from synthetic molecules with naturally occurring molec- ular scaffolds [16]. Plant extracts that are traditionally used in China and India for memory-enhancing, as nerve tonics, anxiolytic, anti-inflammatory and immunopotentiation, have recently been screened for new leads of psychother- apeutic compounds using bioassay-guided screening [10, 11, 23]. Since, natural occurring compounds contain more chemical diversity than synthetic compound libraries, th