Discovery of anticonvulsant activity of abietic acid through application of linear discriminant analysis

Alan Talevi; Mariana Sella Cravero; Eduardo A Castro; Luis E Bruno-Blanch

doi:10.1016/j.bmcl.2006.12.098

Discovery of anticonvulsant activity of abietic acid through application of linear discriminant analysis

Bioorg Med Chem Lett. 2007 Mar 15;17(6):1684-90. doi: 10.1016/j.bmcl.2006.12.098. Epub 2007 Jan 8.

Authors

Alan Talevi¹, Mariana Sella Cravero, Eduardo A Castro, Luis E Bruno-Blanch

Affiliation

¹ Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), Department of Chemistry, Faculty of Exact Sciences, Universidad Nacional de La Plata, B1900 AVV La Plata, Buenos Aires, Argentina.

PMID: 17234417
DOI: 10.1016/j.bmcl.2006.12.098

Abstract

Linear discriminant analysis was performed to derive discriminant functions based on 2D descriptors and capable of classifying anticonvulsant from non-anticonvulsant compounds. Through application in virtual screening of the discriminant function which performed best in the validation steps, abietic acid was identified as a potential new anticonvulsant agent. The anticonvulsant activity of abietic acid at 30 and 100mg/kg was confirmed in the Maximal Electroshock Test, both orally and intraperitoneally.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Abietanes / administration & dosage
Abietanes / pharmacology*
Administration, Oral
Algorithms
Animals
Anticonvulsants*
Artificial Intelligence
Computer Simulation
Convulsants
Discriminant Analysis
Drug Evaluation, Preclinical
Electroshock
Injections, Intraperitoneal
Linear Models
Mice
Pentylenetetrazole
Phenanthrenes / administration & dosage
Phenanthrenes / pharmacology*
Postural Balance / drug effects
Structure-Activity Relationship

Substances

Abietanes
Anticonvulsants
Convulsants
Phenanthrenes
abietic acid
Pentylenetetrazole