Quantum mechanical studies on the activity of anticancerous drug—Ellipticine.

ABSTRACT

Ellipticine compounds, derivatives of pyrido-(4-3b) carbazole are used in the human cancer therapy. Most of these drugs interact directly with DNA molecule. CNDO method, alongwith second order perturbation theory and multicentered-multipole approxiation have been used to compute intermolecular interaction energies of ellipticine with DNA ase pairs (GC and AT) in both normal and inverted cases. An attempt has been made to correlate the drug-nucleic acid interactions for ellipticine to locate site of drug action and binding pattern on the basis of intermolecular forces.