title: Quantum chemical studies employing an ab initio combination approach on the binding of the bis-benzimidazole Hoechst 33258 to the minor groove of DNA.
abstract: Ab initio calculations (Hartree-Fock) using the 3-21G and the STO-3G Gaussian basis sets were performed on the sequence selective minor groove binding bis-benzimidazole Hoechst 33258. Geometry optimized conformations, energies and distribution of electrostatic charges within the molecule were derived. The binding of the optimized conformations of the drug to both alternating and non-alternating (AT)n sequences was studied.
authors.affiliation: City University of New York, Rockefeller University, N.Y. 10021, USA.
authors.forename: A M
authors.initials: AM
authors.lastname: Sapse
authors.forename: D
authors.initials: D
authors.lastname: Sapse
authors.forename: D C
authors.initials: DC
authors.lastname: Jain
authors.forename: J W
authors.initials: JW
authors.lastname: Lown
mesh_terms: D001483:Base Sequence; D006690:Bisbenzimidazole / Q000737:chemistry*; D003196:Computer Graphics; D004247:DNA / Q000737:chemistry*; D004563:Electrochemistry; D008968:Molecular Conformation; D008969:Molecular Sequence Data
chemical_list: D004247:DNA; D006690:Bisbenzimidazole