Density functional theory studies on the geometry and electronic properties of Mitomycin C, DNA Base Pairs and their complex
In this study, we present the work on the physicochemical interaction between the anti-cancer drug molecule mitomycin C (MC) and DNA base pairs. Comprehending the physicochemical properties of this drug, besides the mechanism by which it interacts with DNA base pairs, should eventually permit the rational design of novel anti-cancer or anti-viral drugs. The final purpose is the clarification of this novel class of drugs as potential pharmaceutical agents. The properties of the isolated intercalator mitomycin C (MC) and their stacking interactions with the adenine center dot center dot center dot thymine (AT) and guanine center dot center dot center dot cytosine (GC) nucleic acid base pairs were studied by means of the DFTB method. This method was an approximate version of the DFT method and it included the London dispersion energy. The molecular modeling on the complex, formed between MC and DNA base pairs, indicated that this complex was certainly capable of contributing in the formation of a constant intercalation site. The results exhibited that the MC changes affected the DNA base pairs structures with reference to the bond lengths, the bond angles, the torsion angles and the charges.