中国药房2017，Vol.28Issue(25)：3479-3483,5.DOI:10.6039/j.issn.1001-0408.2017.25.07
基于反向分子对接技术研究桂枝汤调和营卫的潜在作用靶点
Study on the Potential Targets of Guizhi Decoction Regulating Ying and Wei Based on Reverse Molecular Docking Technology
摘要
Abstract
OBJECTIVE:To study the potential targets of Guizhi decoction regulating Ying and Wei based on"correspondence between formulation and syndrome"relationship and reverse molecular docking technology. METHODS:Active ingredients related to Guizhi decoction were obtained by literature retrievals,and PharmMapper Server was used for reverse molecular docking for ac-tive ingredients. The potential receptors of Guizhi decoction were found on the basis of docking scores,then AutoDock Vina was conducted for positive molecular docking test to observe the affinity between the ligand and the receptor molecule. 75 rats were ran-domly divided into normal group,model group,Guizhi decoction high-dose,medium-dose,low-dose groups(12,8,4 g/kg),15 in each group. Except for normal group,rats in other groups were induced for models with disharmony between Ying and Wei. Af-ter modeling,rats were intragastrically administrated once a day,for 5 d. After administration,11β-HSD1 expression levels in adi-pose tissue and muscle tissue of rats were detected. RESULTS:Reverse molecular docking for active ingredients of Guizhi decoc-tion found that 11β-HSD1 was the frequent receptor,and positive docking test confirmed that uralsaponin b,glycyrrhetnic acid and carbenoxolone and so on had higher affinity with 11β-HSD1. Results of animal test showed,compared with normal group,11β-HSD1 expression levels in adipose tissue and muscle tissue in model group were increased (P<0.05);and compared with model group,11β-HSD1 expression levels in adipose tissue and muscle tissue in Guizhi decoction high-dose group were decreased (P<0.05). CONCLUSIONS:Guizhi decoction regulating Ying and Wei has certain correlation with 11β-HSD1,while the reverse molec-ular docking technology can provide a feasible technical way to study"correspondence between formulation and syndrome"relation-ship.关键词
桂枝汤/反向分子对接/11β-羟类固醇脱氢酶1型/方证关系Key words
Guizhi decoction/Reverse molecular dock-ing/11β-HSD1/Relationship between formulation and syn-drome分类
医药卫生引用本文复制引用
施学丽,郭超峰,夏猛..基于反向分子对接技术研究桂枝汤调和营卫的潜在作用靶点[J].中国药房,2017,28(25):3479-3483,5.基金项目
国家自然科学基金资助项目(No.81360514) （No.81360514）
广西壮族自治区卫生厅中医药普通课题(No.GZPT13-15) （No.GZPT13-15）
广西壮族自治区教育厅高校科研项目(No.YB2014180) （No.YB2014180）
