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1、Bioelectrochemistry108(2016)46–53ContentslistsavailableatScienceDirectBioelectrochemistryjournalhomepage:www.elsevier.com/locate/bioelechemModelingoflaccaseinhibitionbyformetanatepesticideusingtheoreticalapproaches☆aabcdAnaC.V.Martins,FranciscoW.P.Ribeiro,GeancarloZanatta,Valde
2、rN.Freire,SimoneMorais,aa,⁎PedrodeLima-Neto,AdrianaN.CorreiaaDepartamentodeQuímicaAnalíticaeFísico-Química,CentrodeCiências,UniversidadeFederaldoCeará,Bloco940,CampusdoPici,60440-900Fortaleza,CE,BrazilbDepartamentodeBioquímica,UniversidadeFederaldoRioGrandedoSul,90035-003PortoA
3、legre,RS,BrazilcDepartamentodeFísica,UniversidadeFederaldoCeará,CaixaPostal6030CampusdoPici,60455-760Fortaleza,CE,BrazildREQUIMTE,InstitutoSuperiordeEngenhariadoPorto,RuaDr.AntónioBernardinodeAlmeida431,4200-072Porto,PortugalarticleinfoabstractArticlehistory:Theinhibitionoflacc
4、aseenzymaticcatalyticactivitybyformetanatehydrochloride(FMT)wasinvestigatedbycy-Received2October2015clicvoltammetryandbyquantumchemicalcalculationsbasedondensityfunctionaltheorywithaproteinfrag-Receivedinrevisedform12December2015mentationapproach.Thecyclicvoltammogramswereobtai
5、nedusingabiosensorpreparedbyenzymeAccepted17December2015immobilizationongoldelectrodesmodifiedwithgoldnanoparticlesand4-aminophenolasthetargetmolecule.Availableonline21December2015ThedecreaseinthepeakcurrentinthepresenceofFMTwasusedtocharacterizetheinhibitionprocess.Thecal-culat
6、ionsidentifiedAsp206asthemostrelevantmoietyintheinteractionofFMTwiththelaccaseenzymaticli-Keywords:Enzymaticcatalysisgandbindingdomain.TheaminoacidresidueCys453wasimportant,becausetheCys453–FMTinteractionInhibitionenergywasnotaffectedbythedielectricconstant,althoughitwasnotavery
7、closeresidue.ThisstudyprovidesAminoacidresiduesanoverviewofhowFMTinhibitslaccasecatalyticactivity.Quantumchemicalcalculations©2015ElsevierB.V.Allrightsreserved.DensityfunctionaltheoryMoleculardocking1.Introductiontheanalyticaldetectionofpesticides[8,9].ToanalyzeFMTandothercarba
8、matepesticidesinwaterandinfruits,variouselectrochemica
