Relation ``structure-anticoagulant activity´´ using topologic indices

Fecha

2016

Autores

Torres Gómez, Luis Alberto
Hernández Barreto, Enoel
Machin Galarza, Laura

Título de la revista

ISSN de la revista

Título del volumen

Editor

Resumen

The calculation methodology MODESLAB was used to modelate the anticoagulant activity of different drugs. The spectral moments of the adjacent matrix were determinated using different parameters, between the edges of the molecular graph with suppressed hydrogens, leading to the classification in active or inactives a total of 985 compounds in the main diagonal. The calculated descriptors were employed in a serie of training, as well as in a prediction one, in order to obtain and evaluate the model, respectively. A discriminant function for the anticoagulant activity was defined by the use of the training serie, leading to a good total classification of 92.29%. The external prediction one, with a total of 146 compounds, was used to validate the model, leading to a good total classification of 95.89%. The links´s contribution to the activity (understructural analysis) allowed the identification of the positive isocontribution´s zones or pharmacophere, as well as the negative isocontribution´s ones, that can functionate as groups of transport for the involved molecules; which gives us an idea of the sites that can interact with a determinated receptor, as well as those that facilitate the drug´s arriving to its site of action

Descripción

Palabras clave

Diseño de fármacos, Anticoagulantes, Anticoagulants

Citación

Torres Gómez, L.; Torres, L.; Machin, L.; Hernández Barreto, E. Relation ``structure-anticoagulant activity´´ using topologic indices . In Proceedings of the MOL2NET, International Conference on Multidisciplinary Sciences, 15 January–15 December 2016; Sciforum Electronic Conference Series, Vol. 2, 2016 , 01003; doi:10.3390/mol2net-02-01003
Descargar Referencia Bibliográfica