Structure-activity Relationships (sar) Of Contraceptive Progestogens Studied With Four Different Methods Using Calculated Physicochemical Parameters.

dc.creatorVendrame, Rosana
dc.creatorFerreira, Márcia M C
dc.creatorCollins, Carol H
dc.creatorTakahata, Yuji
dc.date2002-Jan
dc.date2015-11-27T12:49:31Z
dc.date2015-11-27T12:49:31Z
dc.date.accessioned2018-03-29T00:56:59Z
dc.date.available2018-03-29T00:56:59Z
dc.identifierJournal Of Molecular Graphics & Modelling. v. 20, n. 4, p. 345-58, 2002-Jan.
dc.identifier1093-3263
dc.identifier
dc.identifierhttp://www.ncbi.nlm.nih.gov/pubmed/11859866
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/195265
dc.identifier11859866
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1295498
dc.descriptionStructure-activity relationships (SAR) of the contraceptive progestogens for (I) oral contraceptive activity (OCA), (II) androgenic effect, and (III) binding affinity for sex hormone binding globulin (SHBG) were studied using four different methods: principal component analysis (PCA), hierarchical cluster analysis (HCA), neural networks (NN), and electronic indices method (EIM) employing descriptors calculated by the semi-empirical Austin Model I (AM1) method. An additional set of molecules was used to check the reliability of the results obtained for OCA by PCA. Using PCA, three different sets of descriptors were found to correlate with the three different biological activities, I-III, indicating that the interaction between the receptor and the progestogen must depend on the type of biological activity. The descriptors selected by PCA were also employed for SAR analysis of the contraceptive progestogens using two other methods, HCA and NN. Both HCA and NN correctly classified high activity molecules as different from low activity ones. Thus, those descriptors selected by PCA work well in the other two methods of classification. Using the sign of p, a difference of electron densities of selected molecular orbitals in a specified region in a molecule, it was possible to discriminate high activity molecules from low activity molecules in the three different types of activities studied, I-III, with one exception.
dc.description20
dc.description345-58
dc.languageeng
dc.relationJournal Of Molecular Graphics & Modelling
dc.relationJ. Mol. Graph. Model.
dc.rightsfechado
dc.rights
dc.sourcePubMed
dc.subjectAndrogens
dc.subjectContraceptives, Oral, Hormonal
dc.subjectMolecular Structure
dc.subjectProgesterone Congeners
dc.subjectProgestins
dc.subjectSex Hormone-binding Globulin
dc.subjectStructure-activity Relationship
dc.titleStructure-activity Relationships (sar) Of Contraceptive Progestogens Studied With Four Different Methods Using Calculated Physicochemical Parameters.
dc.typeArtículos de revistas


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