Novel cage-type azaparacyclophane bearing chiral binding sites

Abstract

The guest-binding behaviour of a novel cage-type azaparacyclophane, which has been prepared by the reaction of N,N′,N″,N‴-tetravalyl-1,6,20,25-tetraaza[6.1.6.1]paracyclophane with N,N′,N″,N‴-tetrakis(5-carboxynicotinoyl)-2,11,20,29-tetraaza[3.3.3.3]paracyclophane, was examined in aqueous media and evaluated by a computer-aided molecular modelling study on the basis of molecular mechanics (MM2 and MMP2) and molecular dynamics (AMBER and CHARMM) conformational search.