Estudo da estrutura mesoporosa mil-100(Fe) como adsorvente para sistemas de drug delivery através de simulação molecular

Abstract

An efficient drug delivery system is capable of improving the effectiveness of a given drug, reducing its side effects and optimizing delivery to the sites of action in the human body. Different drugs present different challenges to be overcome, demanding an adaptation by the delivery system (VARGASON et al., 2021). In the case of small molecules with therapeutic properties, studies have recurrently addressed the use of mesoporous structures as carriers of this type of drug inside their pores, promoting a high loading and providing a gradual release of various substances (HORCAJADA et al., 2006 ; CUNHA et al., 2013). The focus of the present work, therefore, was to study the potential of the MIL-100(Fe) structure as an adsorbent using molecular simulations DFT (Density Functional Theory) – in order to geometrically optimize the molecules of the drugs caffeine, ibuprofen, methylphenidate, chlorambucil and camptothecin, as well as the MIL-100(Fe) clusters – and Monte Carlo – with the aim of reproducing the drug adsorption process on the metalorganic structure –. The maximum loadings obtained for caffeine and ibuprofen were 698 mg/g and 552 mg/g, respectively, close to the values reported by Erucar and Keskin (2016) of 750 mg/g and 570 mg/g, in this sequence. Therefore, the adopted model was considered in accordance with the literature and the study was continued. The other drugs showed promising results, especially chlorambucil and camptothecin, since their simulated adsorption processes showed thermodynamic favoring. In general, evidence was found that amphiphilic molecules with multiple points of polar and non-polar character interact better with the porous structure MIL-100(Fe), judging mainly by the high release of energy during the adsorption process of camptothecin, a molecule with several resonant cycles and polar regions.