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Electric field mapping and structure-activity relationship for cardiotonic activities of medorinone and some of its analogs.
Indian J Biochem Biophys ; 1997 Oct; 34(5): 429-34
Article em En | IMSEAR | ID: sea-27206
ABSTRACT
Medorinone 5-methyl-1,6-napthyridin-2(1H)-one and some of its analogs having varying degrees of cardiotonic potency have been studied by molecular orbital and electric field mapping methods. Ground state geometries of the molecules were optimized using the MNDO molecular orbital method. Hybridization displacement charges (HDC) combined with Löwdin charges as well as Mulliken charges were used for electric field mapping around the molecules. Electric fields near the O2 site of medorinone and its analogs correlate well with their observed cardiotonic potencies. This result is in agreement with certain pharmacological models for cardiotonics.
Assuntos
Texto completo: 1 Índice: IMSEAR Assunto principal: Relação Estrutura-Atividade / Cardiotônicos / Campos Eletromagnéticos / Naftiridinas Idioma: En Revista: Indian J Biochem Biophys Ano de publicação: 1997 Tipo de documento: Article
Texto completo: 1 Índice: IMSEAR Assunto principal: Relação Estrutura-Atividade / Cardiotônicos / Campos Eletromagnéticos / Naftiridinas Idioma: En Revista: Indian J Biochem Biophys Ano de publicação: 1997 Tipo de documento: Article