title: QSAR study and molecular design of open-chain enaminones as anticonvulsant agents.
abstract: Present work employs the QSAR formalism to predict the ED(50) anticonvulsant activity of ringed-enaminones, in order to apply these relationships for the prediction of unknown open-chain compounds containing the same types of functional groups in their molecular structure. Two different modeling approaches are applied with the purpose of comparing the consistency of our results: (a) the search of molecular descriptors via multivariable linear regressions; and (b) the calculation of flexible descriptors with the CORAL (CORrelation And Logic) program. Among the results found, we propose some potent candidate open-chain enaminones having ED(50) values lower than 10 mg·kg(-1) for corresponding pharmacological studies. These compounds are classified as Class 1 and Class 2 according to the Anticonvulsant Selection Project.
authors.affiliation: Department of Chemistry, National University of San Luis, Chacabuco 917, San Luis 5700, Argentine. jcgarro@unsl.edu.ar
authors.forename: Juan C
authors.initials: JC
authors.lastname: Garro Martinez
authors.forename: Pablo R
authors.initials: PR
authors.lastname: Duchowicz
authors.forename: Mario R
authors.initials: MR
authors.lastname: Estrada
authors.forename: Graciela N
authors.initials: GN
authors.lastname: Zamarbide
authors.forename: Eduardo A
authors.initials: EA
authors.lastname: Castro
mesh_terms: D000927:Anticonvulsants / Q000737:chemistry* / Q000494:pharmacology; D017672:Nitrogen Compounds / Q000737:chemistry* / Q000494:pharmacology; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000927:Anticonvulsants; D017672:Nitrogen Compounds