Electrostatic potentials of deoxydinucleoside monophosphates. 1. Deoxydinucleoside monophosphates and actinomycin chromophore interactions

We present electrostatic potential maps for the ten Watson-Crick base-pair combinations of dinucleoside monophosphates in a conformation appropriate for intercalation of drugs to occur. These maps reveal interesting differences among the base-pair combinations and suggest reasons for the base-pair s...

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Bibliographic Details
Published inJournal of medicinal chemistry Vol. 22; no. 12; pp. 1517 - 1524
Main Authors Nuss, Merrill E, Kollman, Peter A
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 01.12.1979
Subjects
Dactinomycin
Deoxyribonucleotides
Electrochemistry
Molecular Conformation
Nucleotides
Quantum Theory
Thermodynamics
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Summary:We present electrostatic potential maps for the ten Watson-Crick base-pair combinations of dinucleoside monophosphates in a conformation appropriate for intercalation of drugs to occur. These maps reveal interesting differences among the base-pair combinations and suggest reasons for the base-pair specificities often observed upon intercalation. Simple electrostatic calculations on the intercalation energy of substituted actinomycin chromophores correlate qualitatively with the relative biological activity of these compounds, although the correlation with binding affinity is not as satisfactory.
Bibliography:ark:/67375/TPS-PQ5Z5G1R-K
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ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:0022-2623
1520-4804
DOI:10.1021/jm00198a016