Molecular Recognition of B-DNA Minor-Groove Binders: The Rigid Analogue Approach to Synthesise Antileishmaniasis Compounds: A Molecular Modeling Study

• Autor(a) principal: Montanari,C.A.
• Data de Publicação: 1998
• Outros Autores: Trent,J.O., Jenkins,T.C.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Journal of the Brazilian Chemical Society (Online)
• Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50531998000200010
• topic: B-DNA; pentamidine; Pneumocystis carinii; Leishmania sp

Aromatic bisamidines are active against Leishmania sp. and Pneumocystis carinii. The mode of action is not known, but it has been suggested that they bind to B-DNA minor grooves. Within the drug design based upon the receptor structure, we show the binding energies for some pentamidine analogues with B-DNA and results establish a common base for the synthesis of their rigid counterparts. This is done through the identification of pharmacophore conformation that is isohelical to B-DNA. Results also show the closer pharmacophoric conformation the better binding energies.