Structures of some HJoechst analogues in gas phase and in aqueous solution

摘要

Four Hoechst analogues have been examined in this work to determine their conformational preferences in three different environments, viz. gas phase, within the DNA minor groove and aqueous phase. Rotations about all the three single bonds, namely those connecting the phenol ring to a benzimidazole ring, the two benzimidazole rings, and a benzimidazole ring to the N-methylpiperazine ring have been considered. It is found that the optimum conformation necessary for binding to the DNA minor groove is easily attained, especially in aqueous solution.