1929-1936Four 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