Structure–activity relations and receptor modelling of convulsant and anticonvulsant barbiturates from crystallographic data

Abstract

The crystallographic structures of 14 convulsant and anticonvulsant barbiturates in a variety of crystalline environments are used to determine their molecular geometries and preferred conformations together with their optimal hydrogen bonding and molecular packing arrangements. These data suggest distinct structural requirements for barbiturate convulsant and anticonvulsant activity, and provide information on the likely molecular environment at the barbiturate target site.