Topological analysis of electron density maps of chiral cyclodextrin-guest complexes: a steric interaction evaluation

This paper reports interaction energy values for the systems heptakis (2,3,6-tri-O-methyl)-β-cyclodextrin complexed with R- and S-flurbiprofen. An intermolecular steric interaction potential calculation method is applied from the topological analysis of electron density maps and is assessed by comparison with values obtained from the application of conventional molecular mechanics energy minimization procedures. Both topology-based and standard energy minimization methods predict that the crystalline form of the R-flurbiprofen is the most stable one. © 1996.