Computational studies of anti-cancer drug mediated by graphene and reaction mechanism of drug generated alkyl radical with guanine

Molecular Dynamics simulation has been performed to study the effect of temperature on anti-cancer drug, carmustine, mediated by a graphene sheet. Root mean square deviation has been analysed at various temperatures, which is suggestive of the stability of the drug-graphene conjugate even at higher temperatures, although elevated diffusion of the drug at higher temperature has been observed as expected. Density functional theory is instrumental in determining the energetics of the drug action- from the generation of the active reacting species to the alkylation of DNA. By the energy profile, based on DFT, it is confirmed that it is the N7 site in guanine of the DNA major groove where the drug binds preferentially. The results provide a definitive insight into the release process as well as the effects of the chemotherapeutic carmustine drug and targets at generating a wholistic approach of drug-action. (C) 2019 Elsevier B.V. All rights reserved.