Abstract
A large number of the currently used chemotherapeutic anticancer agents fall into the category of DNA-binding drugs. Study of interactions of various drugs with DNA plays a key role in pharmacology. Due to the potential application of such drugs to cancer and beyond, further discovery and characterization of such compounds are of considerable interest. The combinations of distinct binding modes will improve the stability of recognition and enhance target specificity with respect to both DNA structure as well as sequence. The current review gives an overview of the recently used computational chemical techniques to understand mechanism of drug-DNA interaction. The discussions will provide a theoretical protocol for complementing experimental techniques, generation of database for structure activity/property relationship in drug-DNA complexes. This will be helpful for the improvement of existing drugs, design of new drugs etc.
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