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Position: Home > Articles > On In Silico Pharmacology for Huanglianjiedu Decoction Journal of Anhui Science and Technology University 2012,26 (3) 45-48

黄连解毒汤计算机药理学

作  者:
马世堂;冯承涛;张孝林;俞浩;周国梁
单  位:
安徽科技学院食品药品学院;淮南联合大学
关键词:
黄连解毒汤;计算机药理学;多靶点
摘  要:
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。
译  名:
On In Silico Pharmacology for Huanglianjiedu Decoction
作  者:
MA Shi-tang1,FENG Cheng-tao2,ZHANG Xiao-lin1,YU Hao1,ZHOU Guo-liang1(1.Food and Drug College,Anhui Science and Technology University,Fengyang 233100,China; 2.Huainan Union University,Huainan 232038,China)
关键词:
Huanglianjiedu Decoction;In silico pharmacology;Multi-target
摘  要:
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 enzymes,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 clinical application and in-depth study for the Decoction.

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