Modelagem molecular de novos compostos derivados da Ribavirina como candidatos a fármacos para o controle da dengue

Abstract

Dengue is an infectious disease caused by an arbovirus which is transmitted by the mosquito Aedes aegypti. In Brazil, due to the rainy season in the summer, it is common the occurrence of epidemics. In recent years, the number of cases in the country is growing at an alarming rate, increasing not only the number of records, but also the number of deaths. Until this date, there is no antiviral treatment that is effective, only measures for the sweetening of symptoms. The viral enzyme RNA-dependent RNA polymerase (NS5) plays a role of great importance for viral replication. This project aims to rational planning of C-nucleosides 1,2,3 triazole derivatives of ribavirin (1 - [(2R, 3R, 4S, 5R) -3,4-dihydroxy-5- (hydroxymethyl) dioxolan-2- yl] -1H-1,2,4-triazole-3-carboxamide), a potent inhibitor of the replication of the flavivirus, proposed inhibitors. To achieve this, was used molecular docking methods and semi-empirical calculations for the study of interactions between the derivatives proposed by our group and the two enzymes. The realization of this study will serve as basis for the synthesis of most promising products, which in the future may lead to the creation of a prototype of an antiviral drug that contributes to the treatment of all forms of dengue, as well as in preventing it.