Structural aspects of drug-DNA complexes: molecular modelling of intercalative interactions.

The molecular aspects of drug-DNA interactions are presented, with special reference to anticancer drugs. The current status of, and results from, X-ray crystallographic studies on drug-oligonucleotide complexes are reviewed. The conformational features of these complexes are given in relation to the geometry of the drug binding site. Computerized molecular modelling for the rational analysis and design of DNA-binding drugs is discussed, taking the X-ray information as a starting point. Recent results from the author's laboratory on anthraquinones and anthracyclines are presented.