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PMID: 6324104 Published · ppublish English Journal Article Research Support, Non-U.S. Gov't

Theoretical studies of the selective binding to DNA of two non-intercalating ligands: netropsin and SN 18071.

Nucleic acids research ·Vol. 11 ·No. 24 ·1983-12-20 ·Pages 8825-39

Zakrzewska K, Lavery R, Pullman B

Abstract

A theoretical study of the binding to DNA of netropsin and a bisquaternary ammonium heterocycle, SN 18071, is undertaken with an energy minimizing program based on empirical potential functions. The positioning of the ligand is achieved by force and torque calculations and its internal flexibility is taken into account. The binding preference of both drugs studied for the AT minor groove of B-DNA is shown to depend on both the electrostatic potential generated by the base sequence and the quality of the steric fit of the ligand in the groove. Ligand-DNA hydrogen bonds are shown to aid binding, but not to be essential in establishing binding preferences.

MeSH Terms
Amino Acid Sequence Base Composition Chemical Phenomena Chemistry DNA Guanidines Models, Molecular Netropsin Nucleic Acid Conformation Poly dA-dT Protein Conformation Pyridinium Compounds
Chemicals
Guanidines Pyridinium Compounds Poly dA-dT Netropsin SN 18071 DNA
Authors & Affiliations
3 authors, click to expand affiliations / ORCID
Zakrzewska K
Lavery R
Pullman B
References (17)
17 references, click to expand
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Article Info
Journal
Nucleic acids research
Abbr.
Nucleic Acids Res
ISSN
0305-1048
Published
1983-12-20
Pages
8825-39
Language
English
Region
England
NLM ID
0411011
PMCID
PMC326627
Subset
IM
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