THEORETICAL-STUDIES USING AN AB-INITIO AND MOLECULAR MODELING COMBINATION METHOD ON THE BINDING OF SEQUENCE RECOGNITION ALTERED BIS-BENZIMIDAZOLES TO THE MINOR-GROOVE OF DNA

Ab initio calculations (Hartree-Fock) using the 3-21G and the STO-3G G aussian basis sets were performed on synthetic analogues of the minor groove binding bis-benzimidazole Hoechst 33258 designed to exhibit alt ered sequence recognition. Geometry optimized conformations, energies and distribution of electrostatic charges within the molecule were der ived. The binding of the optimized conformations of the drug to both a lternating and non-alternating (AT)(n) and (GC)(n) sequences were stud ied.