Repositioning FDA Drugs as Potential Cruzain Inhibitors from Trypanosoma cruzi Virtual Screening,In Vitro and In Vivo Studies.[2017][Molecules][10

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1、moleculesArticleRepositioningFDADrugsasPotentialCruzainInhibitorsfromTrypanosomacruzi:VirtualScreening,InVitroandInVivoStudiesIsidroPalos1,EdgarE.Lara-Ramirez2,JulioCesarLopez-Cedillo3,CarlosGarcia-Perez4,MuhammadKashif4,VirgilioBocanegra-Garcia4,BenjaminNogueda-Torres3andGild

2、ardoRivera4,*1UnidadAcadémicaMultidisciplinariaReynosa-Rodhe,UniversidadAutónomadeTamaulipas,Carr.Reynosa-SanFernando,s/n,Reynosa88779,México;isi_palos@hotmail.com2UnidaddeInvestigaciónBiomédicadeZacatecas,InstitutoMexicanodelSeguroSocial(IMSS),AlamedaTrinidadGarcíadelaCadena,

3、s/n,Zacatecas98000,México;elarar0700@hotmail.com3DepartamentodeParasitología,EscuelaNacionaldeCienciasBiológicas,InstitutoPolitécnicoNacional,ProlongacióndeCarpioyPlandeAyala,s/n,CiudaddeMéxico11340,México;qbp.julio30@hotmail.com(J.C.L.-C);bnogueda@yahoo.com(B.N.-T.)4Laborator

4、yofPharmaceuticalBiothecnology,CentrodeBiotecnologíaGenómica,InstitutoPolitécnicoNacional,BoulevarddelMaestro,s/n,Esq.ElíasPiña,Reynosa88710,México;carlosagp@hotmail.com(C.G.-P.);chkashif987@gmail.com(M.K.);vbocanegg@hotmail.com(V.B.-G.)*Correspondence:gildardors@hotmail.com;T

5、el.:+52-55-57-29-63-00(ext.87758)AcademicEditors:DiegoMuñoz-TorreroandKellyChibaleReceived:22May2017;Accepted:15June2017;Published:18June2017Abstract:Chagasdisease(CD)isaneglecteddiseasecausedbytheparasiteTrypanosomacruzi,whichaffectsunderdevelopedcountries.Thecurrentdrugsofch

6、oicearenifurtimoxandbenznidazole,butbothhavesevereadverseeffectsandlesseffectivityinchronicinfections;therefore,theneedtodiscovernewdrugsisessential.Acomputer-guideddrugrepositioningmethodwasappliedtoidentifypotentialFDAdrugs(approvedandwithdrawn)ascruzain(Cz)inhibitorsandtryp

7、anocidaleffectswereconfirmedbyinvitroandinvivostudies.3180FDAdrugswerevirtuallyscreenedusingastructure-basedapproach.Fromafirstmoleculardockinganalysis,asetof33compoundswiththebestbindingenergieswereselected.Subsequentconsensusaffinitybinding,ligandaminoacidcontactclusteringanaly

8、sis,andrankedpositionwereusedtochoosefourknownpharmacological