CAJ | 학술논문

目的:探讨黄连解毒汤(HLJD)抗炎药效物质基础,并对复方多靶导向做出药效学阐释.方法:构建HLJD化学成分分子数据库,综合应用分子对接、药效团模型、数据库搜索等方法,探讨其与炎症靶点COX-2、IKK-2、PDE-4受体的相互作用,在此基础上阐明HLJD抗炎作用机制.结果:HLJD中共有28个化学成分分子与2个以上靶点存在作用效应,其中2个化学成分分子对3个靶点均有作用效应.结论:HLJD不仅存在多成分多靶导向效应,而一些单分子存在多靶导向效应,本实验为复方HLJD抗炎作用的药效学的分子机制提供了解释.
목적:탐토황련해독탕(HLJD)항염약효물질기출,병대복방다파도향주출약효학천석.방법:구건HLJD화학성분분자수거고,종합응용분자대접、약효단모형、수거고수색등방법,탐토기여염증파점COX-2、IKK-2、PDE-4수체적상호작용,재차기출상천명HLJD항염작용궤제.결과:HLJD중공유28개화학성분분자여2개이상파점존재작용효응,기중2개화학성분분자대3개파점균유작용효응.결론:HLJD불부존재다성분다파도향효응,이일사단분자존재다파도향효응,본실험위복방HLJD항염작용적약효학적분자궤제제공료해석.
Objective: To study the material basis of anti-inflammation effect in HI_JD, and give a pharmacodynamic illustration for the multi-targeting therapeutics of TCM prescription. Method: Based on the technology of computer aided drug design (CADD), consisting of molecular docking, pharmacophore search, virtual screening was carried out to search the database targeting three inflammatory cor-related enzymes:COX-2, IKK-2, PDE-4. After that, an aggregate analysis was performed to estimate the chemical compositions in HLJD. Result: There axe 28 in all molecules in database has good interaction with two or three of the inflammatory correlated enzymes :COX-2, IKK-2, PDE-4, and 2 molecules has interaction with all the enzymes. Conclusion:There are a lot of multi-targeting molecules in Huanglian-detoxictiing-decoction, supplys phaxmacodynamic illustration for the multi-taxgeting therapeutics of TCM prescriptions.