Molecular Orbital Calculations on Anti-Epileptic Compounds

摘要: Molecular orbital calculations for a series of anti-epileptic agents and selected metabolites have been performed to determine the preferred conformations. CNDO/2 revealed that metabolite conformations barbiturates, hydantoins, succinimides oxazolidine-diones appear mimic conformation inhibitory transmitter gamma aminobutyric acid. The ability these compounds function as anticonvulsants may be attributable, in part, this common GABA. role bulky gem alkyl groups can reinterpreted terms degree conformational rigidity they confer upon metabolite. Limited ARCANA method predict conformation.