基于分子对接技术筛选二至丸治疗骨质疏松的活性成分及验证  

Screening of active ingredients in Erzhi pill for osteoporosis based on molecular docking technology and verification

作　　者：翟园园 李鑫 高梦婷 王乙妃 冯丽 姚卫峰 包贝华 曹雨诞 张丽 丁安伟 ZHAI Yuan-yuan;LI Xin;GAO Meng-ting;WANG Yi-fei;FENG Li;YAO Wei-feng;BAO Bei-hua;CAO Yu-dan;ZHANG Li;DING An-wei(Jiangsu Key Laboratory for High Technology Research of TCM Formulae and Jiangsu Collaborative Innovation Center of Chinese Medicinal Resources Industrialization,School of Pharmacy,Nanjing University of Chinese Medicine,Nanjing 210023,China)

机构地区：[1]南京中医药大学药学院,江苏省方剂高技术研究重点实验室/江苏省中药资源产业化过程协同创新中心,江苏南京210023

出　　处：《药学学报》2020年第6期1222-1228,共7页Acta Pharmaceutica Sinica

基　　金：国家自然科学基金面上项目(81973445,81573554);江苏省“六大人才高峰”高层次人才项目(YY026)。

摘　　要：本研究借助分子对接技术和体外验证实验筛选中药复方二至丸治疗骨质疏松的活性成分。首先采用分子对接技术将二至丸中的化合物与4个骨质疏松相关靶点进行对接,初步挑选得到红景天苷、特女贞苷、酪醇、槲皮素和蟛蜞菊内酯等5个活性成分。然后采用含有不同浓度化合物的α-Mem培养基培养小鼠MC3T3-E1成骨细胞,检测细胞增殖率和矿化结节,细胞验证结果表明,红景天苷、特女贞苷和槲皮素对MC3T3-E1细胞增殖较为明显,红景天苷对MC3T3-E1细胞矿化作用较特女贞苷和酪醇效果更好。本文采用的分子对接技术及体外验证研究可以用于二至丸抗骨质疏松活性成分的筛选,同时可为中药药效活性成分的研究提供方法借鉴。In this study,we used molecular docking technology and validation experiments in vitro to screen the active ingredients of Erzhi pill for treating osteoporosis.Firstly,the compound in Erzhi pill was docked with ten osteoporosis-related targets by molecular docking technology,and the five active compounds,salidroside,specnuezhenide,tyrosol,quercetin,and wedelolactone,were initially selected.Then,MC3 T3-E1 osteoblasts were cultured inα-Mem medium containing different concentrations of compounds,and the cell proliferation rate and mineralized nodules were tested.The verification results showed that the proliferation of MC3 T3-E1 cells with salidroside,specnuezhenide and quercetin were more obvious,and salidroside has a better effect on the mineralization of MC3 T3-E1 cells than those of specnuezhenide and tyrosol.The molecular docking technology coupled with validation experiment in vitro can be used for the screening of anti-osteoporotic active ingredients of Erzhi pill,and it can also provide a method for the study of effective ingredients of traditional Chinese medicine.

关 键 词：二至丸 抗骨质疏松 分子对接 活性成分筛选 细胞验证 

分 类 号：R285[医药卫生—中药学]