Quantum chemical studies employing an ab initio combination approach on the binding of the bis-benzimidazole Hoechst 33258 to the minor groove of DNA

Journal of Biomolecular Structure & Dynamics
A M SapseJ W Lown

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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Citations

Feb 28, 2001·International Journal of Developmental Neuroscience : the Official Journal of the International Society for Developmental Neuroscience·S WoerlyA Espinosa
Dec 2, 1999·Pharmacology & Therapeutics·B S ReddyJ W Lown

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