A theoretical study on the interaction of cyclophosphamide drug with adenine, guanine,cytosine, thymine, and uracil

In this project, the interaction of cyclophosphamide (CYC) with DNA components is investigated using thedensity functional theory (DFT) at ωb۹۷xd/۶-۳۱+G (d, p) level theory. The calculated results show that the amount ofadsorption energy in the presence and absence of the electrical field is negative for all models and thermodynamicallyis exothermic, which is very favorable. The results of this study show the binding of CYC drugs to adenine and guanineis stronger than nucleobases

کلیدواژه ها:

Nucleotide base ، Cyclophosphamide drug ، Density function theory ، DNA