QSAR studies using radial distribution function for predicting A1 adenosine receptors agonists.

González, Maykel Pérez; Terán, Carmen; Teijeira, Marta; Helguera, Aliuska Morales

González, Maykel Pérez; Terán, Carmen; Teijeira, Marta; Helguera, Aliuska Morales.

Afiliação

González MP; Service Unit, Experimental Sugar Cane Station Villa Clara-Cienfuegos, Ranchuelo, C.P. 53100 Villa Clara, Cuba. mpgonzalez76@yahoo.es

Bull Math Biol ; 69(1): 347-59, 2007 Jan.

Article em En | MEDLINE | ID: mdl-17061056

RESUMO

The radial distribution function (RDF) approach has been applied to the study of the A(1) adenosine receptors agonist effect of 32 adenosine analogues. A model able to describe more than 79% of the variance in the experimental activity was developed with the use of the mentioned approach. In contrast, none of the three different approaches, including the use of 2D autocorrelations, BCUT and 3D-MORSE descriptors were able to explain more than 72% of the variance in the mentioned property with the same number of variables in the equation. In addition, we established a comparison with other models reported by us for this receptor subtype using this data set, and the RDF descriptors continue getting the best results.

Assuntos

Agonistas do Receptor A1 de Adenosina; Adenosina/análogos & derivados; Modelos Biológicos; Adenosina/química; Adenosina/farmacologia; Animais; Relação Quantitativa Estrutura-Atividade; Ratos

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Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Adenosina / Agonistas do Receptor A1 de Adenosina / Modelos Biológicos Tipo de estudo: Prognostic_studies / Risk_factors_studies Limite: Animals Idioma: En Revista: Bull Math Biol Ano de publicação: 2007 Tipo de documento: Article País de afiliação: Cuba País de publicação: Estados Unidos

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