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Experimental methods for study high-pressure phase the Theoretical study of the interaction of some anthracycline drugs with nucleic acids

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Author(s): Loredana Elena Vîjan

Journal: Analele Universitatii Bucuresti : Chimie
ISSN 1220-871X

Volume: XIV;
Issue: I-II;
Start page: 377;
Date: 2005;
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ABSTRACT
The interactions of many important anticancer drugs with DNA play an important rolein their biological functions. In fact, DNA can be considered as a macromolecular receptor forthose drugs. There are several classes of DNA-binding anticancer drugs. In the presentinvestigation, molecular modeling has been employed to study the interaction of threecompounds of the anthracycline group with different mono- and double- stranded DNAsequences in order to evidence the sequence specificity of the drugs and explore the bindingmodes for this class of compounds. The modeling data are in good agreement with the physicaldata showing that the compounds intercalates DNA with the anthraquinone chromophoreintercalated between the base pairs and the amino-sugar placed in the minor groove. The resultsoutline the reduced affinity to adenine and thymine sequences, the increased affinity towardscytosine and guanine sequences and the differences in the relative contributions of theelectrostatic and van der Waals terms to the total binding energy.
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