Estudo teórico da aplicação da MOF-74-mg no carreamento de fármacos

Abstract

The search for new types of treatment and new drugs to combat cancer, one of the diseases that most affect Brazilians, is increasing, because the drugs used in chemotherapy are dangerous and are present in the specificity. For this reason, they are being generated, since the MOFs for a drug release have a controlled speed, with a possibility of effective delivery in the desired active site. In this context, the present work has the application of a computational method for the evaluation of metallic nets in the controlled release of the drugs ibuprofen (IBU), 5-fluoracil (5-FLU) and cisplatin (CIS), used for the treatment of Cancer. The computationally quantitative translated the RASPA and MOPAC2016 programs. Improvement in adsorption of drugs with MOF-74-Mg when compared with the experimental and theoretical data found in the literature. Mg-MOF-74 interacting with Mg-MOF-74, with varying binding energies and greater energy-binding amplitude of 36.93 kcal / mol with greater potential for slower and less favorable release 6,30 kcal / mol with potential for faster drug release. Other drug-MOF-74-Mg interactions are being evaluated and are being evidenced with the deeper investigations, which have already been initiated.