Exploring binding of some 4H-benzo[g][1,2,3]triazolo[5,1-c][1,4]oxazocine derivatives with calf thymus DNA using computational methods

Heterocycles 4H-benzo[g][1,2,3]triazolo[5,1-c][1,4] oxazocines was exhibited high anticancer activity against human breast cancer cell line (MCF-7). In this study, some these derivatives were considered for its possible interaction with calf thymus DNA (CT-DNA) as a target for the treatment of cancer using molecular docking and quantum mechanical calculations. Hydrogen bonding interactions of these compounds with the amino acid residues of CT-DNA active site could be responsible for their mechanism of action. This study can provide better insight into the understanding of the toxicity of the drugs at the molecular level.