A new QSAR model, for angiotensin I-converting enzyme inhibitory oligopeptides

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1、AcceptedManuscriptAnewQSARmodel,forangiotensinI-convertingenzymeinhibitoryoligopep‐tidesIbanSagardia,RubénH.Roa-Ureta,CarlosBaldPII:S0308-8146(12)01496-3DOI:http://dx.doi.org/10.1016/j.foodchem.2012.09.092Reference:FOCH13135Toappearin:FoodChemistryReceivedDate:7March2012RevisedDate:24July20

2、12AcceptedDate:26September2012Pleasecitethisarticleas:Sagardia,I.,Roa-Ureta,R.H.,Bald,C.,AnewQSARmodel,forangiotensinI-convertingenzymeinhibitoryoligopeptides,FoodChemistry(2012),doi:http://dx.doi.org/10.1016/j.foodchem.2012.09.092ThisisaPDFfileofanuneditedmanuscriptthathasbeenacceptedforpu

3、blication.Asaservicetoourcustomersweareprovidingthisearlyversionofthemanuscript.Themanuscriptwillundergocopyediting,typesetting,andreviewoftheresultingproofbeforeitispublishedinitsfinalform.Pleasenotethatduringtheproductionprocesserrorsmaybediscoveredwhichcouldaffectthecontent,andalllegaldi

4、sclaimersthatapplytothejournalpertain.11AnewQSARmodel,forangiotensinI-convertingenzymeinhibitory2oligopeptides34IbanSagardia,RubénH.Roa-Ureta,CarlosBald56AZTI-Tecnalia.BizkaiaTechnologyPark.AstondoBidea,609Building.481607Derio(Spain).891011ABSTRACT1213Anewquantitativestructureactivityrelat

5、ionship(QSAR)modelisestablished14foroligopeptidesthatinhibitangiotensinI-convertingenzyme(ACE).Information15concerningtheC-terminalpentapeptideisconsideredtodescribethepeptide16structureinthemodel.Adatabaseisconstructed,with263ACEinhibitory17peptidesand38physicochemicaldescriptors,abstracte

6、dfromthepublished18literature.Themodelisgeneratedthroughageneralizedlinearmodel,witha19gammadistributionthatyieldsacoefficientofdeterminationof94.4%.The20wholeC-terminalpentapeptideinformationisadeterminantformodellingthe21ACEinhibitionactivityofoligopeptides.StartingfromtheC-terminus,theC-

7、122positionisthemostrelevantpositioninthemodel;thisisfollowedbypositionC-234.InC-1,thereisapreferenceforaliphaticandtinyresidues.However,inthe24C-4position,themodelindicatesaclearpreferenceforbulkyhydrophobicCorrespondingauthor.Tel.:+34946574000.Fax:+34