Interaction of drug candidates with various SARS-CoV-2 receptors An in silico study to combat COVID-19 - Barros et al. - Unknown - Unkn

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InteractionofdrugcandidateswithvariousSARS-CoV-2receptors:AninsilicostudytocombatCOVID-191,¶1,¶11RomuloO.Barros,FabioL.C.C.Junior,WildrimakS.Pereira,NeivaM.N.Oliveira,1,*RicardoM.Ramos1ResearchLaboratoryinInformationSystems,DepartmentofInformation,Environment,HealthandFoodProduction,FederalInstituteofPiaui,LaPeSI/IFPI,Teresina,PI,Brazil.TableofcontentsFigureS1.Globalstructureoftheconformationsresultedfromdocking.(A)Surfacerepresentation(B)Representationinribbons.Lys85red,SaquinavirCPK,insticks.(C)LigPlot+diagramoftheReceptor1_Saquinavirinteraction.FigurewasgeneratedusingUCSFChimera(https://www.cgl.ucsf.edu/chimera/)………….……………….……………….………….………S-2FigureS2.Globalstructureoftheconformationsresultedfromdocking.(A)Surfacerepresentation(B)Representationoftheregionoftheactivesiteenlargedintransparentribbons.Asn142red,SaquinavirCPK,bysticks.(C)LigPlot+diagramoftheReceptor2_Saquinavirinteraction…….S-3FigureS3.Globalstructureoftheconformationsresultedfromdocking.(A)Surfacerepresentation(B)Representationoftheregionoftheactivesiteenlargedintransparentribbons.His250redandSaquinavirCPK,bysticks.(C)LigPlot+diagramoftheReceptor3_Saquinavirinteraction....…S-4FigureS4.Globalstructureoftheconformationsresultsfromdocking.(A)Surfacerepresentation(B)Representationinribbons.MetaquineCPK,bysticks.(C)LigPlot+diagramoftheReceptor4_Metaquineinteraction………..…………………………………………………...….…………S-5S-1

1ABCFigureS1.Globalstructureoftheconformationsresultedfromdocking.(A)Surfacerepresentation(B)Representationinribbons.Lys85red,SaquinavirCPK,insticks.(C)LigPlot+diagramoftheReceptor1_Saquinavirinteraction.FigurewasgeneratedusingUCSFChimera(https://www.cgl.ucsf.edu/chimera/).S-2

2ABCFigureS2.Globalstructureoftheconformationsresultedfromdocking.(A)Surfacerepresentation(B)Representationoftheregionoftheactivesiteenlargedintransparentribbons.Asn142red,SaquinavirCPK,bysticks.(C)LigPlot+diagramoftheReceptor2_Saquinavirinteraction.S-3

3ABCFigureS3.Globalstructureoftheconformationsresultedfromdocking.(A)Surfacerepresentation(B)Representationoftheregionoftheactivesiteenlargedintransparentribbons.His250redandSaquinavirCPK,bysticks.(C)LigPlot+diagramoftheReceptor3_Saquinavirinteraction.S-4

4ABCFigureS4.Globalstructureoftheconformationsresultsfromdocking.(A)Surfacerepresentation(B)Representationinribbons.MetaquineCPK,bysticks.(C)LigPlot+diagramoftheReceptor4_Metaquineinteraction.S-5