Molecular dynamics simulations for the identification of bioactive molecules: inhibitors of the interaction between the dengue virus envelope glycoprotein and cellular C-type lectins

Abstract

Dengue is a spreading mosquito-borne, with three billion susceptible people around the world. It is caused by any of the four existing viral serotypes and can cause symptoms which range from mild to a fatal syndrome that leads to mortality levels of 20%. Although the advances towards a safe and effective vaccine, little attention has been given to the development of new therapeutic strategies against the disease. Among the advances in the understanding of the infection process, it has been shown that the viral envelope glycoprotein is recognized by the cellular C-type lectins CLEC5A, Mannose Receptor and DC-SIGN and that these interactions are potential targets to new antiviral approaches. In this context, this project proposes, through a mixed computational-experimental methodology, the identification of molecules that have the potential to inhibit the interaction between the viral envelope glycoprotein and the aforementioned receptors. (AU)