A strategy for screening active lead compounds and functional compound combinations from herbal medicines based on pharmacophore filtering and knockout/knockin chromatography

药效团 化学 天然产物 药物发现 活性成分 传统医学 铅化合物 生化工程 组合化学 药理学 立体化学 医学 生物化学 工程类 体外
作者
Hui‐Peng Song,Siqi Wu,Lian‐Wen Qi,Fang Long,Lifeng Jiang,Ke Liu,Hao Zeng,Zhimeng Xu,Ping Li,Hua Yang
出处
期刊:Journal of Chromatography A [Elsevier BV]
卷期号:1456: 176-186 被引量:33
标识
DOI:10.1016/j.chroma.2016.06.009
摘要

Screening and deciphering active natural products of herbal medicines are of great importance for modern drug discovery. In this study, a novel strategy was proposed to rapidly filter ineffective compounds and target the most potential leads. The aim is to answer the key question of what components are responsible for the holistic bioactivity of an herbal product. To support the strategy, the pharmacophore-guided knockout/knockin chromatography was established for the first time. The greatest advantage of this method is that any interesting components could be automatically fished or knocked out. The method validation shows that the herbal extract was accurately reconstructed according to the experimental design. By combining with bioactivity assays, we demonstrated that "functional compound combination (FCC)", which is the core and indispensable effective part, could be discovered from an herbal medicine and suitable as marker compounds for quality control. The applicable objects of the strategy include single herbs, herbal formulas and commercially herbal preparations. As an illustrative case study, the strategy was successfully applied to simultaneously determine active leads and the FCC in Dan-Qi formula which shows excellent free radical scavenging activity. The potential mechanisms of compounds in Dan-Qi formula reacting with three different free radicals were systematically reported for the first time. This strategy was expected to unveil the mystery of herbal medicines and inspire a natural product-based drug discovery.
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