info:eu-repo/semantics/article
QSAR study of flavonoids and biflavonoids as influenza H1N1 virus neuraminidase inhibitors
Registro en:
Mercader, Andrew Gustavo; Pomilio, Alicia Beatriz; QSAR study of flavonoids and biflavonoids as influenza H1N1 virus neuraminidase inhibitors; Elsevier France-editions Scientifiques Medicales Elsevier; European Journal of Medical Chemistry; 45; 5; 5-2010; 1724-1730
0223-5234
CONICET Digital
CONICET
Autor
Mercader, Andrew Gustavo
Pomilio, Alicia Beatriz
Resumen
We performed a predictive analysis based on Quantitative Structure-Activity Relationships (QSAR) of a very important property of flavonoids which is the inhibition (IC50) of influenza H1N1 virus neuraminidase. The best linear model constructed from 20 molecular structures incorporated four molecular descriptors, selected from more than a thousand geometrical, topological, quantum-mechanical and electronic types of descriptors. The obtained model suggests that the activity depends on the electric charges, masses and polarizabilities of the atoms present in the molecule as well as its conformation. The model showed good predictive ability established by the theoretical and external test set validations. Fil: Mercader, Andrew Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Instituto de Bioquímica y Medicina Molecular. Universidad de Buenos Aires. Facultad Medicina. Instituto de Bioquímica y Medicina Molecular; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Programa de Radicales Libres; Argentina Fil: Pomilio, Alicia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Instituto de Bioquímica y Medicina Molecular. Universidad de Buenos Aires. Facultad Medicina. Instituto de Bioquímica y Medicina Molecular; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Programa de Radicales Libres; Argentina