The binding of prototype lexitropsins to the minor groove of dna: Quantum chemical studies

Document Type

Article

Publication Date

1-1-1991

Abstract

Ab initio calculations (Hartree-Fock) using the 6-31G basis set have been performed on two prototype lexitropsins or information-reading molecules. The latter are DNA minor groove binding agents related to the A ? T recognizing netropsin in which each of the two N-methylpyrrole moieties is replaced in turn by 1-methylimidazole and which thereby confers the property of recognizing G ? C sites. Ab initio treatment was possible by examining composites of separate non-conjugated segments of the molecules. Geometry optimized conformations, energies and distribution of electrostatic charges within the molecules were derived. The ab initio derived parameters of the geometry optimized conformations of these lexitropsins were used to interpret their interaction with different sequences within the minor groove of B-DNA. © 1991 Taylor & Francis Ltd.

Identifier

0025986815 (Scopus)

Publication Title

Journal of Biomolecular Structure and Dynamics

External Full Text Location

https://doi.org/10.1080/07391102.1991.10507914

e-ISSN

15380254

ISSN

07391102

PubMed ID

1660279

First Page

299

Last Page

313

Issue

2

Volume

9

Grant

771266

Fund Ref

International Business Machines Corporation

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