Several new diverse anticonvulsant agents discovered in a virtual screening campaign aimed at novel antiepileptic drugs to treat refractory epilepsy

MAURICIO E. DI IANNI; ANDREA ENRIQUE; PABLO PALESTRO; LUCIANA GAVERNET; ALAN TALEVI; LUIS E. BRUNO BLANCH

JOURNAL OF CHEMICAL INFORMATION AND MODELING

AMER CHEMICAL SOC

Lugar: Washington; Año: 2012 p. 3325 - 3330

1549-9596

A virtual screening campaign was conducted in order to discover new anticonvulsant drug candidates for the treatment of refractory epilepsy. To this purpose, a topological discriminant function to identify antiMES drugs and a sequential filtering methodology to discriminate P-glycoprotein substrates and non-substrates were jointly applied to ZINC 5 and DrugBank databases. The virtual filters combine an ensemble of 2D classifiers and docking simulations. In the light of the results ten structurally diverse compounds were acquired and tested in animal models of seizure and the rotorod test. All ten candidates showed some level of protection against MES test