Estudo do comportamento estrutural de agregados de um análogo triazólico de miltefosina por dinâmica molecular

Abstract

Computational strategies are being used more and more to help in different fields of science. This work consists of the study by molecular dynamics of the process of aggre- gation of 1,4-distributed 1,2,3-triazole salt molecules interacting with an acetate anion (dhmtAc). This molecule is considered a drug candidate for Leishmaniasis treatment, exhibiting more efficacy against the parasite and less toxicity to the body in comparison to already commercialized drugs. Even affecting millions of people around the world, Leishmania is seen as a neglected disease by the pharmaceutical industry. The objective of this work is to study the structural stability of micellar aggregates of dhmtAc and to understand its mechanism of formation in order to identify characteristics of systems that induce this behavior. The data cooperates with the process of the viability of the molecule as a drug, allowing to decrease its cytotoxicity in the future. The results show a direct relationship between the concentration and the characteristics of the aggregates observed. Lower concentrations (∼0.07M) of the molecule present larger aggregates (16 – 31 free dhmt), while higher concentrations (∼0.12M) present larger numbers of small-sized aggregates (2 – 8 free dhmt).