The Study Of Computer Virtual Screen For Effective Materials In Huanglian-detoxictiing-decoction

Huanglian-detoxictiing-decoction is the most common and effective TCM prescription used to cure sepsis clinically. It contains coptis, scutellaria, Phellodendri cortex and gardenia. Modern pharmacological researches indicate that the therapeutic effect of Huanglian-detoxictiing-decoction towards sepsis is closely correlated with its anti-inflammatory effect.Most chemical compositions in TCM prescriptions always characterize their low drug action and multi-target effect. However, thanks to this pellet-model of multi-target effect, TCM prescriptions have surmounted their shortage, the low effect towards single target, and present their holo-therapeutics characteristic. It's still a problem to be solved in the field of TCM to explain the mechanism of this holo-therapeutics characteristic of TCM prescriptions.In this dissertation, a molecular database of chemical compositions in Huanglian -detoxictiing-decoction was constructed. Based on the technology of computer aided drug design (CADD), consisting of molecular docking, pharmacophore search and 3D-QSAR, virtual screening was carried out to search the database targeting three inflammatory correlated enzymes: COX-2, IKK-2, PDE-4. After that, an aggregate analysis was performed to estimate the chemical compositions in Huanglian-detoxictiing-decoction. The results show that there are a lot of multi-targeting molecules in Huanglian-detoxictiing-decoction, and the multi-target therapeutic effect of TCM prescriptions is materials based.The study of anti-inflammation potent chemical compositions in Huanglian-detoxictiing-decoction supplies material evidence for the therapeutic effect of TCM prescriptions towards sepsis, and give a pharmacodynamic illustration for the multi-targeting therapeutics of TCM prescriptions. This study also constructs a basis for the next experimental screen towards effective materials in this TCM prescription.