Virtual Screening, Molecular Docking, Molecular Dynamics and ADMET Studies on the OTU Protease of Crimean‐Congo Hemorrhagic Fever Virus

Abstract

AbstractCrimean‐Congo hemorrhagic fever (CCHF) is caused by the Nairovirus genus CCHF virus from the Bunyaviridae family, which is called by the same name. The effective reservoir for the spread of the virus is the ticks of the genus Hyalomma. The CCHF disease has a mortality rate of 30 % in the world and 5 % in Turkey. Although it has a high mortality rate, there is only one approved drug available to treat the disease. Currently, ribavirin is the only drug approved by the WHO (World Health Organization) for the CCHF virus. However, although it has been proven to be effective in the early diagnosis of the disease in non‐randomized studies, there is still controversial due to the lack of randomized studies. OTU (ovarian tumor), an enzyme that plays a role in viral replication and suppression of the immune system, was chosen as a protease drug target. Computer‐aided drug design aims to increase the success rate while reducing the time and budget spent. Virtual screening, molecular docking, molecular dynamics simulations and ADMET studies are stages of computer‐aided drug design. In this thesis; as a result of virtual scanning and molecular docking study, the active ingredients of protokylol, rimiterol, and aspoxicillin, which have high values on the OTU protease enzyme of CCHF, were selected. Then, ligand enzyme complexes were investigated by molecular dynamics simulations and ADMET studies.