FASCAPLYSIN as a Specific Inhibitor for CDK4 Insights from Molecular Modelling 英文参考文献.docVIP

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FASCAPLYSIN as a Specific Inhibitor for CDK4 Insights from Molecular Modelling 英文参考文献.doc

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FASCAPLYSIN as a Specific Inhibitor for CDK4 Insights from Molecular Modelling 英文参考文献

FASCAPLYSINasaSpecificInhibitorforCDK4:Insights fromMolecularModelling MuhammadImtiazShafiq1,2,ThomasSteinbrecher3*,RalfSchmid1* 1Department of Biochemistry, University of Leicester, Leicester, United Kingdom, 2Institute of Chemistry, University of the Punjab, Lahore, Pakistan, 3Institut fu¨r PhysikalischeChemie,Abteilungfu¨rTheoretischeChemischeBiologie,KarlsruherInstitutfu¨rTechnologie,Universita¨t Karlsruhe,Karlsruhe,Germany Abstract Cyclin-dependentkinases(CDKs)playakeyroleinthecellcycleandareimportantanti-cancerdrugtargets.Thenatural product fascaplysin inhibits CDK4 with surprising selectivity (IC =0.4mM) compared to the close homolog CDK2 50 (IC50=500mM).Freeenergycalculationsofthepositivelychargedfascaplysinandanunchargediso-electronicderivativein theCDK2andCDK4inhibitorcomplexesindicatethatthepositivechargeoffascaplysiniscrucialforselectivity.Thisfinding willguidefurtherimprovementsinthedesignoffascaplysin-basedselectiveinhibitorsforCDK4. Citation:ShafiqMI,SteinbrecherT,SchmidR(2012)FASCAPLYSINasaSpecificInhibitorforCDK4:InsightsfromMolecularModelling.PLoSONE7(8):e42612. doi:10.1371/journal.pone.0042612 Editor:HeinrichSticht,Universita¨t Erlangen-Nu¨rnberg,Germany ReceivedFebruary10,2012;AcceptedJuly10,2012;PublishedAugust14,2012 Copyright: ? 2012 Shafiq et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricteduse,distribution,andreproductioninanymedium,providedtheoriginalauthorandsourcearecredited. Funding:MISwassupportedbyaPhDstudentshipprovidedbytheHigherEducationCommission(commonlyknownasHEC)Pakistan(.pk/).The authors acknowledge support for open access publishing by Deutsche Forschungsgemeinschaft and Open Access Publishing Fund of Karlsruhe Institute of Technology.Thefundershadnoroleinstudydesign,datacollectionandanalysis,decisiontopublish,orpreparationofthemanuscript. CompetingInterests:Theauthorshavedeclaredthatnocompetinginterestsexist. *E-mail:thomas.steinbre