摘要
目的基于分子对接技术研究白及提取物对支气管哮喘气道炎症中丝裂原活化蛋白激酶(p38 mitogen-activated protein kinase,p38 MAPK)信号通路的作用机制。方法以白及提取物3,3',5-三甲氧基联苄、4,7-二羟基-2-甲氧基-9,10二氢菲、对羟基苯甲酸、苹果酸、对羟基苄胺5种化合物为配体;并从RCSB数据库中搜集下载p38 MAPK信号通路中的相关靶点蛋白作为受体;利用软件ChemBio3D计算白及提取物分子描述符,使用分子对接软件Auto Dock进行分子对接,最终以结合能(Binding Energy)和抑制常数(Inhib Constant)作为评分标准,筛选出有效的作用靶点蛋白。结果5种白及提取物与多种靶点蛋白对接结果良好,其中以p38 MAPK信号通路中的三级酶促级联反应中的关键激酶最为突出。结论白及提取物可作用于p38 MAPK信号通路的不同靶点,主要通过抑制三级酶促级联反应抑制支气管哮喘气道炎症中的炎症反应。
Objective To investigate the role of p38 MAPK signaling pathway(p38 mitogen-activated protein kinase,p38 MAPK)in the mechanism of Bletilla striata extracts(BSE)in asthmatic airway inflammation based on molecular docking.Methods Five compounds from BSE were used as ligands,including 3,3',5-trimethoxybibenzyl,4,7-dihydroxy-2-methoxy-9,10 dihydrophenanthrene,p-Hydroxybenzoic acid,malic acid and 4-Hydroxybenzylamine.Meanwhile,the related target proteins of p38 MAPK signaling pathway were downloaded from RCSB protein data bank as receptors.Then molecular docking was carried out by Auto Dock after the ligands'topology descriptors were calculated by ChemBio3D.Finally,Binding Energy and Inhib Constant were regarded as scoring standard to filter out effective target proteins.Results Five BSE had great docking results with multiple target proteins,especially the key kinases of the tertiary enzymatic cascade reaction in p38 MAPK signaling pathway.Conclusion BSE could act on different targets of p38 MAPK signaling pathway.And asthmatic airway inflammation can be inhibited by inhibiting the tertiary enzymatic cascade reaction.
作者
孙棱
陈伟圣
丁雨琦
金丽霞
SUN Ling;CHEN Wei-sheng;DING Yu-qi;JIN Li-xia(Zhejiang Chinese Medical University,Hangzhou,Zhejiang 310053,China)
出处
《中国卫生检验杂志》
CAS
2020年第8期897-901,共5页
Chinese Journal of Health Laboratory Technology
基金
国家自然科学基金(81673672,81603360)
中国博士后科学基金(2016M592022)
浙江省农业新品种选育重大科技专项—中药材新品种选育(2016C02058)。
