黄连解毒汤计算机药理学

On In Silico Pharmacology for Huanglianjiedu Decoction

研究黄连解毒汤计算机药理学,对其多靶效应在分子层面进行探讨。构建成分数据库,应用分子对接、药效团模型、数据库搜索等方法,探讨与靶点A5lOX、IkBKB、PDE32间效应,研究其计算机药理学。复方成分中分别有40、36、28个化合物与靶酶A5LOX、IkBKB、PDE32间有潜在生物学效应,有23个小分子同时抑制2个以上靶标,其中10-乙酰京尼平苷和红景天苷对3个靶标均呈现抑制作用。本试验从分子层次上阐释了复方计算机药理学效应,为该药应用及深入研究提供一定的启示。

This research is to study the in silico pharmacology of Huanglianjiedu Decoction, and explain the multi - target compound effects. Based on computer aided drug design （ CADD）, consisting of molecular docking, pharmacophore search, virtual screening was carried out to search the database targeting by three target enzymes： A5 -lipoxygenase（A5LOX）, IkBKB, and PDE32. An aggregating analysis was performed to evaluate in silico pharmacology . There were respectively 40,36,28 compounds that showed potential inhibition with the target en- zymes, and 23 molecules could inhibit the two more enzymes, among which Compound 10 -acetyl geniposide and salidroside hase biological effect on the three targets. Our research gave a molecular description of multi - target compound effects and In silico pharmacology of the Decoction. Besides, the research showed hint for clini- cal application and in -depth study for the Decoction.