Parâmetros fundamentais de adsorção de Bussulfano em MIL-100

Abstract

Improvements in technology, aided by medicine, proved that the Controlled Release Drug Delivery Systems are an important alternative to the use of aggressive drugs when used in traditional methods, as they not only allow a longer durability of drugs in the blood stream, but they also decrease the toxicity of those body. Amongst the methods used in Drug Delivery Systems in development, the MOF’s – Metal-organic Framework, come up as an important alternative, as they are nano and mesoporous materials, whit great superficial area, allowing them to adsorb bigger a mounts of material and to adapt to different types of molecules. The main advantage of employing those materials is the arrangement of their tridimensional structure, granting flexibility to their porosity. Aiming at reducing side effects caused by busulfan – an amphiphilic molecule –, a drug commonly used in chemotherapy, this thesis’ main goal is to describe the adsorption sites of the drug mentioned in MOF MIL-100. The force fields OPLS-AA and CharMM will be used to locate the adsorption sites along the structure in order to accomplish the simulations in the Material Studio. In the interest of accomplishing those simulations, it was used the Monte Carlo method in the canonical ensemble, in order to provide radial distribution of the adsorbed drug, along with a study the molecular aspects involved in its adsorption, concerning the comparison between obtained results. The force field OPLS-AA presented the most reliable results and was used for simulations of cellular dynamics to estimate the diffusion coefficients for system with and without solvent.