The Binding of Prototype Lexitropsins to the Minor Groove of DNA: Quantum Chemical Studies
| Autor: | W. Feng, Anne-Marie Sapse, Mazurek P, Shukla K, Lown Jw |
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| Rok vydání: | 1991 |
| Předmět: |
Base Sequence
Molecular Structure Hydrogen bond Chemistry Lexitropsin Molecular Sequence Data Ab initio Hydrogen Bonding Netropsin DNA General Medicine DNA Minor Groove Binding Turn (biochemistry) Crystallography chemistry.chemical_compound Oligodeoxyribonucleotides Structural Biology Ab initio quantum chemistry methods Computational chemistry Nucleic Acid Conformation Quantum Theory Molecule Molecular Biology |
| Zdroj: | Journal of Biomolecular Structure and Dynamics. 9:299-313 |
| ISSN: | 1538-0254 0739-1102 |
| DOI: | 10.1080/07391102.1991.10507914 |
| Popis: | Ab initio calculations (Hartree-Fock) using the 6-31 G 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 composities 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. |
| Databáze: | OpenAIRE |
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