Separation of anticancer medicines carmustine,lomustine, semustine and melphalan by PAMAM dendrimer: a theoretical study

Much progress has been made in the treatment of cancer. However, it remains a significant challenge to treat as toxic chemotherapeutic drugs are often poorly tolerated when administered together, limiting the patient’s treatment options. A possible solution to this problem is anchoring drugs on the surface of nanoparticles. These systems have a variety of structures with sizes, shapes and materials which determine loading capacity, cellular targeting and stability. Dendrimers are a class of nanoparticles which have been investigated in this context. In this study, we investigated the functionalization of polyamidoamine (PAMAM) dendrimers with some anticancer medications that suppresses the growth of cancer cells (carmustine, lomustine, semustine and melphalan; 1–4). The possibility of drug release, drug delivery and drug separation by PAMAM was theoretically investigated and discussed. The predicted theoretical method will be interesting to remove the pollutants from the medical solutions by PAMAM dendrimer nanoclusters. The results of the modeling were obtained by MMFF94 and RHF/PM6 methods for all form of the PAMAM–medicines complexes. The obtained results by these two methods were shown same trend of the relative energy surfaces of the complexes of PAMAM–medicines 1–4.