Rocio Virus Encephalitis: In Silico Evidence for Drug Repurposing

Arboviral diseases have a high incidence in Brazil and constitute a serious public health problem. Rocio virus (ROCV) is an arbovirus belonging to the family Flaviviridae. It was responsible for the emergence of an outbreak of encephalitis on the São Paulo state coast in the late 1970s. Although no recent case of this virus has been reported, data suggest the circulation of ROCV throughout the Brazilian territory. Given these indications and the strong presence of fundamental factors for the resurgence of emerging diseases in Brazil, we conducted this study using virtual screenings to identify targets and therapeutic molecules that could be redirected to fight infections related to ROCV. Herein, we demonstrated that the National List of Essential Medicines of the Brazilian Unified Health System (SUS) has several molecules that could be redirected to combat this flavivirus, namely simeprevir, daclatasvir, iloprost, and itraconazole. Among them, itraconazole was found to be an interesting candidate since it interacts with both structural and nonstructural proteins of this virus and it is a strong binder to the NS1 protein, as confirmed by molecular simulations.