A multiple linear regression and partial least squares study of flavonoid compounds with anti-HIV activity

dc.creatorAlves, CN
dc.creatorPinheiro, JC
dc.creatorCamargo, AJ
dc.creatorFerreira, MMC
dc.creatorRomero, RAF
dc.creatorda Silva, ABF
dc.date2001
dc.dateMAY 31
dc.date2014-11-13T18:45:27Z
dc.date2015-11-26T16:01:59Z
dc.date2014-11-13T18:45:27Z
dc.date2015-11-26T16:01:59Z
dc.date.accessioned2018-03-28T22:51:27Z
dc.date.available2018-03-28T22:51:27Z
dc.identifierJournal Of Molecular Structure-theochem. Elsevier Science Bv, v. 541, n. 81, n. 88, 2001.
dc.identifier0166-1280
dc.identifierWOS:000168387000009
dc.identifier10.1016/S0166-1280(00)00755-7
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/76120
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/76120
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/76120
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1264959
dc.descriptionThe molecular orbital semi-empirical method PM3 was employed to calculate a set of molecular properties (variables or descriptors) of 21 flavonoid compounds with anti-HIV activity. The correlation between biological activity and structural properties was obtained by using the multiple linear regression and partial least squares methods. The model obtained showed not only statistical significance but also predictive ability. The significant molecular descriptors related to the compounds with anti-HIV activity were: electronegativity (X) and the charges on atoms C3 and C7 (Q(3) and Q(7), respectively). These variables led to a physical explanation of electronic molecular property contributions to HIV inhibitory potency. (C) 2001 Elsevier Science B.V. All rights reserved.
dc.description541
dc.description81
dc.description88
dc.languageen
dc.publisherElsevier Science Bv
dc.publisherAmsterdam
dc.publisherHolanda
dc.relationJournal Of Molecular Structure-theochem
dc.relationTheochem-J. Mol. Struct.
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subjectflavonoids
dc.subjectmultiple linear regression
dc.subjectpartial least squares
dc.subjectPM3
dc.subjecthuman immunodeficiency virus
dc.subjectQSAR
dc.subjectInhibitors
dc.subjectAnalogs
dc.subjectQsar
dc.titleA multiple linear regression and partial least squares study of flavonoid compounds with anti-HIV activity
dc.typeArtículos de revistas


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