DNA is the pharmacological target of many drugs and it constitutes the attractive object for drug design due to the large amount of detailed structural information available. Owing to its central role in replication and transcription, DNA has been of primary importance in the development of anticancer, antiviral and antiparasitic drugs and remains one of the most promising biological receptors for new therapeutic agents against these diseases. Ideally targeting of DNA requires both highly selective interactions at crucial sequences and differentiation between host and pathogen DNA. The selective binding of drugs to duplex DNA sequence has been of great interest in recent years because of potential applications in genomic studies as well as therapeutic purposes and has led to a large amount of structural studies using both experimental and theoretical methods.
Small molecules that bind genomic DNA, being easily accessible to chromosomal DNA, have proven to be effective anticancer, antibiotic, and antiviral therapeutic agents. The majority of DNA-interactive drugs are aromatic compounds of low molecular weight often carrying positive charges. The different modes of drug binding to DNA include intercalation between adjacent base pairs, and intrusion into the minor and major groove. Intercalation and minor groove binding are the predominant DNA-binding modes of small ligands. 
 Antonino Lauria, Paola Barraja, Gaetano Dattolo, and Anna Maria Almerico, “DNA Minor Groove Binders: an Overview on Molecular Modeling and QSAR Approaches,” Curr. Med. Chem., vol. 14, no. 20, pp. 2136–2160, 2007, doi: 10.2174/092986707781389673.
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