A COMPUTATIONAL QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDY OFCARBAMATE ANTICONVULSANTS USING QUANTUM PHARMACOLOGICAL METHODS

A pattern recognition quantitative structure-activity relationship (QS AR) study has been performed to determine the molecular features of ca rbamate 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. Qu antum and classical mechanics calculations have been exploited to desc ribe 46 carbamate drugs. Employing a principal component analysis and multiple linear regression calculations, five crucial structural descr iptors were identified which directly relate to the bioactivity of the carbamate family. With the resulting mathematical model, the biologic al activity of carbamate analogues can be predicted with 85-90% accura cy.