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MultiobjectiveOptimizationResearchforEffectiveConstituentsofQiliQiangxinCapsuleofChineseformulaHongtaoWang,JimingJia,SiwenTang,DengfengXu,YajieZheng,HuixinZhang,YilingWu#PharmacologyLaboratoryTheIntegrationofTraditionalandWesternMedicalResearchAcademyofHebeiProvinceShijiazhuang,China#CorrespondingauthorRenquanLiuBeijingUniversityofChineseMedicineBeijing,ChinaaAbstractThesystematiceffectsfrommanyactiveingredientsinChinesemedicinepreparationarethehighlighttoevaluatecurativeeffectsandoptimizetheformula.Thecommondesigncouldgettheidealoptimization.QiliqiangxinQLQXcapsuleexertsitseffectsonchronicheartfailurethroughcardiacanddiuresisanddilatingvessel.Inourpreviousresearch12sampleswereobtainedbywaterandalcoholextractingandmacroporousresinpurifying.Theactivesiteswerescreenedwiththeexperimentsofisolatedfrogheartandaortaperfusionanddiuresis.TheresultssuggestedthatW3,W4,E2,E3,E4weremajoractivesites.HeretheLARSwasadoptedtodesigntheexperimentofheartfailureinratsandoptimizedifferentindexintheresults.ThestudywastoexploreanovelmethodtooptimizeChinesemedicineformula.KeywordsEffectiveConstituentsMultiobjectiveOptimizationDataminingChinesemedicineINTRODUCTIONFormulainTraditionalChinesemedicinehavehelpedChineseancientstofightwithdiseasesduringpastthousandsyearsandvalidatedbymoreandmoreclinicalexperience.QiliQiangxinCapsuleQLQXisaneffectiveformulatotreatchronicheartfailureCHFinclinics1.Manyclinicalevidenceshavedemonstratedtheefficiencyofit.However,thematerialbasisoftheformulafortreatingthediseaseremainsunclear.RelationshipbetweenchemicalingredientsofQLQXandbiologicalparametersthatsignificantlyassociatedwiththeCHFisabetteravenuetouncoverthematerialbasisoftheformula.Basedontherelationshipbuilt,theoptimalproportionofherbalsthatconstitutetheformulacanbecalculatedfromTheproperproportionofherbalsmeansthateachherbalhasitsdifferentroletoplayinconstitutingaformula,whichisanimportanttheoryandviewpointinTCM.ThefiveherbalsintheQLQXcanbeseenasateamtofightwithCHF.SincethereareseveralbiologicalparameterstoevaluateCHF,therefore,theoptimalproportionofherbalsshouldbecomputedbymultiobjectiveoptimizationalgorithm.Inthispaper,wepresentedanovelmethodtoestablishrelationshipbetweenchemicalingredientsofQLQXandbiologicalparametersofCHFandpredicttheoptimalproportionofherbals.Wefirstlycarriedoutauniformdesigntocombinethedifferentconcentrationoffiveingredients.ThenanimalsmodelwithCHFwerebuilttoevaluatethecombination.Thentheleastanglealgorithmwasusedtoestablishrelationshipbetweenfiveherbalsandbiologicalparameters.Finally,multiobjectiveoptimizationalgorithmwerepresentedtocalculatetheoptimalproportion.it.MATERIAL1.1Animal280SDrats,femaleandmale,weight140160g,BeijingVitalRiverExperimentalAnimalTechniqueCo.1.2TestedArticleTestedArticleW3、W4、E2、E3、E4wassuppliedbyHebeiYilingMedicinalInstitute.Everysamplewaspreparedfor11differentconcentrationrespectivelyand11newsampleswasobtainedbyevery5samplecombinationfollowingTable11TABLE11.THEEXPERIMENTALDESIGNOF11LEVELSWITH5INGREDIENTSNo.W3W4E3E4E2112357224610333694104481965510432661789773102588527199751810109864111111111111Table12Compositionwithactivesites(unitmg/ml)No.W3con.W4con.E3con.E4con.E2con.QLQX10.03480.43460.81962.30622.7200QLQX20.06951.20722.38957.03780.6531QLQX30.13903.35336.96641.84497.9299QLQX40.27809.31460.40165.63031.9040QLQX50.556025.87401.17081.47590.4571QLQX61.11200.26083.41354.50425.5509QLQX72.22400.72439.95201.18081.3328QLQX84.44802.01200.57373.60340.32009781424447138/10/25.00©2010IEEEQLQX98.89605.58881.67260.94463.8857QLQX1017.79215.52444.87652.88270.9329QLQX1135.58443.123314.2178.797311.3281.3ReagenttriphenyltetrazoliumchloridepurchasedfromSinopharmCo.Ltd.batchnumberF20040531。1.4instrumentsBL420EBiologicalSignalAcquisitionSystem,ChendouTaimengscienceandtechnologyCo.Ltd.2MethodsandResults2.1SurgicalpreparationSDratswasanesthetizedwithchloralhydrate350mg/kg.Theleftthoracotomywasperformedinthefourthintercostalsspaceandthepericardiumwasopenedtoexposetheheart.A0silksuturewaspassedaroundtheleftanteriordescendingcoronaryarteryapproximately12mmfromitsoriginandligatedthearterytooccludethebloodflow.Theshamgroupunderwentthesameprocedurewithoutligatingthecoronaryartery.2.2MeasurementofCardiacfunctionTheleftventricularintubationwasadoptedtodeterminesystolicbloodpressureSBP,diastolicbloodpressureDBP,meanarterialpressuresMAP,leftventricularpressure(LVP,leftventricularenddiastolicpressure(LVEDP),maximalrisingandfallingrateofleftventricularpressure(±LVdp/dtmaxandheartrateHR.2.3InfarctsizedeterminationPettyMA,DOWJ,GrisarJM,JongWDE.Effectofacardiaselectivealfatocopherolanalogueonreperfusioninjuryinratsinducedbymyocardialischemia.EurJPharmacol1991192383388HayashiN,FujimuraY,YamamotoS,KometaniM,NakaoK.Pharmacologicalprofileofvalsartan,anonpeptideangiotensinIItypereceptorantagonistArzneimittelforchung199747625629Thefreshheartwasexcised,rinsed,frozenforabout1hour,andslicedinto5sectionsfromapextobase.Thesliceswereincubatedin1triphenyltetrazoliumchloridephosphatebuffersolutionat37℃for15min.Theinfarctionareawasseparatedfromwholeheartandweighted.TheinfartionsizewascaculatedwiththeformulaTheinfartionsizeweightofinfarctionsize/weightofwholeheart.2.3DataminingmethodsLarsisakindofregressionalgorithm.Theaimofitistosolvethefollowingequations220111min..pniijijpjjyxstcββββ−−≤∑∑∑Ingeneral,theregressionalgorithmisperformedbyfourstepsStartwithallcoefficientsjβequaltozero.FindthepredictorjxmostcorrelatedwithyIncreasethecoefficientjβinthedirectionofthesignofitscorrelationwithy.Takeresidualsryyalongtheway.Stopwhensomeotherpredictorkxhasasmuchcorrelationwithrasjxhas.Increasejβ,kβintheirjointleastsquaresdirection,untilsomeotherpredictormxhasasmuchcorrelationwiththeresidualr.ContinueuntilallpredictorsareinthemodelRESULTSByoptimization,thebestproportionoffiveingredientsisW3W4E3E4E252989Figure12,Table24Figure1.TheregressioncoefficientsofchemicalingredientsforTable23bydataminingmethods.Table2ThebloodpressureandHRofratssufferedfromcoronaryarteryligationGroupSBP(mmHg)DBP(mmHg)MAP(mmHg)HR(beat/min)Sham99.25±21.0962.93±19.7375.04±19.09421.41±53.27Model92.83±27.3544.77±17.0360.79±18.71349.03±53.63QLQX181.04±10.6141.67±5.7654.79±7.38377.45±22.63QLQX295.07±19.6053.46±18.3467.32±16.17387.71±32.14QLQX398.96±20.4149.15±17.6765.76±17.22380.88±37.35QLQX480.53±23.0247.55±17.5858.54±18.35333.76±119.08QLQX5111.38±7.4870.41±11.7084.07±10.23427.69±26.81QLQX696.67±24.3250.68±20.4366.01±20.79367.73±51.55QLQX7103.71±12.8455.47±13.2471.55±12.11375.22±72.91QLQX8106.69±15.9857.74±18.8074.05±16.64365.14±53.28QLQX9101.13±14.4854.34±15.4669.94±13.26378.26±40.11QLQX1084.16±19.3545.81±10.0258.60±12.31380.30±31.49QLQX1188.69±23.1140.40±15.3556.50±16.58340.63±62.13Table3TheLVP、LVEDP、±LVdp/dtmaxofratssufferedfromcoronaryarteryligationGroupLVP(mmHg)LVEDP(mmHg)LVdp/dtmax(mmHg/ms)LVdp/dtmax(mmHg/ms)Sham104.62±27.803.99±3.233.43±1.022.78±0.94Model111.70±26.228.11±3.433.19±0.682.77±0.63QLQX185.68±9.975.04±1.982.82±0.582.14±0.24QLQX2108.38±23.786.18±3.263.30±0.862.77±0.60QLQX3108.02±23.975.99±3.753.34±0.972.55±0.83QLQX486.96±28.993.88±1.612.73±0.942.11±0.73QLQX5123.91±5.575.86±3.994.14±0.223.32±0.16QLQX6104.87±27.035.95±3.663.35±0.822.70±0.86QLQX7110.45±14.697.24±1.633.52±0.372.76±0.35QLQX8118.04±19.368.16±4.093.72±0.692.98±0.72QLQX9114.19±18.387.69±3.483.55±0.583.07±0.63QLQX1096.43±24.786.50±3.862.98±0.892.49±0.76QLQX1197.62±26.626.20±4.642.95±0.932.50±0.80Figure2.TheregressioncoefficientsofchemicalingredientsforTable4bydataminingmethods.Table4.InfarctionsizeofratssufferedfromcoronaryarteryligationgroupInfarctionsize()Sham1.55±2.13Vehicle8.20±4.16QLQX19.72±5.30QLQX27.05±5.63QLQX34.17±2.24QLQX46.55±4.92QLQX57.04±3.78QLQX66.20±3.64QLQX77.49±2.65QLQX86.05±4.88QLQX99.06±3.68QLQX1010.11±4.22QLQX118.51±5.71CONCLUSIONW3、W4、E2、E3andE4iseffectiveandactiveingredientsofQLQwiththeiractivitiesonheartstrength,bloodvesseldistention.Byusinguniformdesignanddataminingmethods,theassociationsbetweenchemicalingredientsandbioactivitieswereestablishedandthecorrespondingbioactivitieswereoptimized.ThestrategypresentedinthepaperpavesabasisforredevelopingTCMherbalsandherbalcombinationsformula.ACKNOWLEDGEMENTTheworkwassupportedbytheProjectFundofNationalScientificandTechnicalSupportPlanDuringthe11thFiveyearPlan(No2006BAI08B0409)andtheNationalBasicResearchProgramofChina973Programundergrantno.2005CB523301.REFERENCE1WuYiling,CollateralDiseaseTheoryinPractice,M.BeijingChinaScienceandTechnologyPress,20042832842BradleyEfron,TrevorHastie,IainJohnstone,etc.Leastangleregression,TheAnnalsofStatistics,2004,Vol.32,No.2,407–451
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