Theoretical studies using an ab initio and molecular modelling combination method on the binding of sequence recognition altered bis-benzimidazoles to the minor groove of DNA.

A M Sapse; D C Jain; J W Lown

doi:10.1080/07391102.1997.10508146

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Theoretical studies using an ab initio and molecular modelling combination method on the binding of sequence recognition altered bis-benzimidazoles to the minor groove of DNA.

A M Sapse·D C Jain·J W Lown

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Abstract

Ab initio calculations (Hartree-Fock) using the 3-21G and the STO-3G Gaussian basis sets were performed on synthetic analogues of the minor groove binding bis-benzimidazole Hoechst 33258 designed to exhibit altered sequence recognition. 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 and (GC)n sequences were studied.

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Binding Sites Bisbenzimidazole Computer Simulation DNA Mathematical Computing Models, Molecular Solvents Structure-Activity Relationship Journal Article Research Support, Non-U.S. Gov't

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A M Sapse, D C Jain, J W Lown. 1997. Theoretical studies using an ab initio and molecular modelling combination method on the binding of sequence recognition altered bis-benzimidazoles to the minor groove of DNA.. https://doi.org/10.1080/07391102.1997.10508146

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