Quantum Chemical Studies Employing an Ab Initio Combination Approach on the Binding of the Bis-Benzimidazole Hoechst 33258 to the Minor Groove of DNA

Anne-Marie Sapse City University of New York Rockefeller University, New York, N.Y., 10021

Danielle Sapse Nightingale-Bamford School

Duli C. Jain City University of New York York College, Jamaica, N.Y.

J. William Lown Department of Chemistry, University of Alberta, Edmonton, AB, Canada, T6G 2G2

Pages 857-868 | Received 28 Jul 1994, Published online: 21 May 2012

Cite this article
https://doi.org/10.1080/07391102.1995.10508781

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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.

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