基于分子对接技术的辛热药药性表达的研究.pdfVIP

基于分子对接技术的辛热药药性表达研究 刘欣1胡燕1崔一然2张冰2刘小青2 1兰州大学基础医学院中西医结合研究所，兰州7300002北京中医药大学，北京100029 摘要：目的：基于分子对接技术，探讨辛热药药性表达与钙通道相关蛋白的关系。方法：辛热药附子、仙 茅、肉桂药效成分与钙通道相关蛋白进行分子对接，通过比较、分析初步筛选出拟合适配度均较高蛋白作为潜在 靶蛋白；并与苦寒药黄柏药效成分分子对接结果进行比较，从而确定相关潜在靶蛋白，最后借助生物学实验进行 验证。结果：通过比较、分析，筛选出毒蕈碱型乙酰胆碱受体和钙调蛋白可能为辛热药药性表达的潜在靶蛋白， 并通过WesternBlot实验显示，辛热药附子、仙茅、肉桂给药组均能够纠正阳虚状态下大鼠肝中的钙调蛋白表达， 而苦寒药黄柏对其作用不明显。结论：钙调蛋白与辛热药药性表达密切相关。 关键词：分子对接；辛热药；药性表达；钙调蛋白 Studyofpungent-hotherbpropertyexpressionbasedonmoleculardockingtechnology LIUXin1HUYah1CUIYi-Ran2 ZHANGBing2LIUXiao-Qing2 1InstituteofIntegratedChineseandWesternMedicineofSchoolofRreclinicalMedicine,LanzhouUniversity,Lanzhou730000, China 2BeijingUniversityofChineseMedicine,Beijing100029,China Abstract:Objective:Toexploretherelationshipbetweenpungent-hotherbpropertyexpressionandcalciumchannel relatedprotein,basedonmoleculardockingtechnology.Methods:Thoseefficacycomponentsofpungent-hotherbFuzi, Xianmao,Rouguiweredockedwithcalciumchannelrelatedprotein,thepreliminarilypotentialtargetproteinswerescreenedout accordingtohighsuitablematchdegreescorewithcomparisonandanalysismethod.Thepotentialtargetproteinswerecompared andascertainedwithmoleculardockingresultsofbitter-coldherbHuangbaiefficacycomponents,andfinallywereconfirmedby biologyexperiment.Results:Throughcomparisonandanalysis,thesemuscarinicacetylcholinereceptorandcalmodulinwere screenedoutandregardedasthepotentialtargetproteinsofpungent-hotherbpropertyexpression.TheWesternBlotexperiment showed,thepungent-hotherbsofFuzi,Xiannao,Rouguigroupscouldsignificantlycorrectedtheexpressionofcalmodulin,while thebitter-coldherbHuangbaigrouphadnotobviouscorrectioneffectinlivertissueofyang-deficiencystatusrat.Conclusion:The pungent-hotherbpropertyexpressioniscloselyrelatedwithcalmedulin. Keywords:Moleculardocking;Pungent-hotherb;Drugpropertyexpression;Calmodulin