Stacking interactions between demethylated ellipticines and DNA base pairs--a quantum mechanical study

A study of the binding behaviour of ellipticine compounds, derivatives of pyrido (4-3b) carbazole, has been carried out to elucidate the relationship between the drug-activity and demethylation of ellipticine. An all valence electron method (CNDO/2) has been employed to compute molecular charge distribution corresponding to various atomic centres of ellipticines and DNA base pairs. Using these atomic charges and dipoles, intermolecular interaction energy has been calculated with the help of second order perturbation theory and multicentered-multipole expansion technique. A comparative analysis of the binding patterns for nor-5,11-dimethyl-ellipticine and nor-11-methyl-ellipticine has been presented vis-a-vis ellipticine. Attempt has been made to correlate interaction energy studies with demethylation of ellipticine and the possible binding patterns.