Abstract
Literature shows that Flaviviruses cause a variety of diseases, including fevers, encephalitis, and hemorrhagic fevers. NS3 is a multifunctional protein with an Nterminal protease domain (NS3pro) that is responsible for proteolytic processing of the viral polyprotein, and a C-terminal region that contains an RNA triphosphatase, RNA helicase and RNA-stimulated NTPase domain that are essential for RNA replication. Therefore, NS3 protein is the preferential choice for inhibition to stop the proteolytic processing. Hence, the 3D structure of NS3 protein was modeled using homology modeling by MODELLER 9v7. Evaluation of the constructed NS3 protein models were done by PROCHECK, VERYFY3D and through ProSA calculations. Ligands for the catalytic triad were designed using LIGBUILDER. The NS3 protein's catalytic triad was explored to find out the critical interactions pattern for inhibitor binding using molecular docking methodology using AUTODOCK Vina. It should be noted that these predicted data should be validated using suitable assays for further consideration. DOPE - Discrete optimized protein energy, WHO - World Health Organization, ADME/T - Absorption, Distribution, Metabolism, Excretion and Toxicity.
Highlights
Flaviviruses are a group of more than 70 enveloped RNA viruses that cause serious diseases in humans and animals
The target and the template sequences were aligned using Modeller 9v7, a comparative protein modeling program, was used for homology modeling to generate the 3-D structures of NS3 protein for Murray Valley encephalitis virus (MVEV), Dengue virus (DENV), Japanese encephalitis virus (JEV), USUV and West Nile virus (WNV)
In this study, we designed a novel ligand against NS3 protein of MVEV, DENV, JEV, USUV and WNV
Summary
Flaviviruses are a group of more than 70 enveloped RNA viruses that cause serious diseases in humans and animals. Flaviviruses cause a variety of diseases, including fevers, encephalitis, and hemorrhagic fevers [2]. In 2007 alone, there were more than 890,000 reported cases of dengue in the Americans, of which 26,000 cases were diagnosed as Dengue Hemorrhagic Fever (DHF). There are almost 100 asymptomatic infections for every reported flavivirus case, and the case fatality rates vary from 1 to 30% depending on the infecting flavivirus [WHO]. The family Flaviviridae consists of approximately 70 viruses, nearly 40 of which cause human disease [3]. Dengue virus (DENV), Japanese encephalitis virus (JEV), Murray Valley encephalitis virus (MVEV), Usutu virus (USUV), and West Nile virus (WNV) are a member of the genus Flavivirus and family Flaviviridae [4, 5]
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