A Theoretical Study on Interactions between 8-Azaguanine as an Anticancer Drug and DNA: Application in Drug Design

Understanding the physicochemical interaction between the novel drug8-azaguanine (8-ag) and its biological receptor dna is very important. molecular modelingon the complex formed between 8-ag and dna presented this complex to be fully capableof participating in the formation of a stable intercalation site. the molecular geometries of8-ag and dna bases were optimized with the aid of b3lyp/6-31g* method. properties ofthe isolated intercalator and its stacking interactions with adenine···thymine (at) andguanine···cytosine (gc) nucleic acid base pairs were studied with the dftb method.interaction energies of drug···base pair complexes were found to be -6.11 kcal/mol and -6.17kcal/mol for at···8-ag and gc···8-ag, respectively.