A computational quantitative structure-activity relationship study of carbamate anticonvulsants using quantum pharmacological methods.
A pattern recognition quantitative structure-activity relationship (QSAR) study has been performed to determine the molecular features of carbamate anticonvulsants which influence biological activity. Although carbamates, such as felbamate, have been used to treat epilepsy, their mechanisms of efficacy and toxicity are not completely understood. Quantum and classical mechanics calculations have been exploited to describe 46 carbamate drugs. Employing a principal component analysis and multiple linear regression calculations, five crucial structural descriptors were identified which directly relate to the bioactivity of the carbamate family. With the resulting mathematical model, the biological activity of carbamate analogues can be predicted with 85-90% accuracy.
Knight
J L
JL
Department of Chemistry, Queen's University, Kingston, Ontario, Canada.
Weaver
D F
DF
D000927:Anticonvulsants / Q000737:chemistry / Q000494:pharmacology*; D001681:Biological Assay / Q000379:methods; D002219:Carbamates / Q000032:analysis* / Q000737:chemistry / Q000494:pharmacology*; D003627:Data Interpretation, Statistical; D015195:Drug Design; D004341:Drug Evaluation / Q000379:methods; D006801:Humans; D016014:Linear Models; D008958:Models, Molecular; D013329:Structure-Activity Relationship
D000927:Anticonvulsants; D002219:Carbamates