Abstract
Flaviviruses are small, enveloped RNA viruses which cause a variety of diseases into animals and man. Despite the existence of licensed vaccines, yellow fever, Japanese encephalitis and tick-borne encephalitis also claim many thousands of victims each year across their vast endemic areas. A number of studies have already revealed that the non-structural NS3 serine protease is required for the maturation of the viral polyprotein and thus is a promising target for the development of antiviral inhibitors. Hence, the 3D structure of NS3 protein was modeled using homology modeling by MODELLER 9v7. Validation of the constructed NS3 protein models were done by PROCHECK, VERYFY3D and through ProSA calculations. Ligands for the catalytic triad (H51, D75, and S135) were designed using LIGBUILDER. The NS3 protein's catalytic triad was explored to find out the interactions pattern for inhibitor binding using molecular docking methodology using AUTODOCK Vina. The interactions of complex NS3protein-ligand conformations, including hydrogen bonds and the bond lengths were analyzed using Accelrys DS Visualizer software. Hence, from this observation, the novel molecule designed was observed to be the best ligand against the NS3 protein of flavivirus. This molecule may prove to be a potential identity in modulating disease manifestation for all the selected flavivirus members. NCBI - National Centre for Biotechnological Information, BLAST - Basic Local Alignment Search Tool, DOPE - Discrete optimized protein energy, GROMOS96 - GROningen MOlecular Simulation package, SAVS - Structure Analysis and Validation Server.
Highlights
Flaviviruses are small, enveloped RNA viruses which are generally transmitted by arthropods to animals and man
Louis encephalitis virus (SLEV), and the West Nile virus (WNV). [4] A number of studies have already revealed that the non-structural NS3 serine protease is required for the maturation of the viral polyprotein and is a promising target for the development of antiviral inhibitors [5]
[4] NS3 is a multidomain protein, with an Nterminal NS3Pro [6]. In this in-silico study, we have developed molecule inhibitor of NS3pro for 22 species of genus flavivirus using structure based drug designing
Summary
Flaviviruses are small, enveloped RNA viruses which are generally transmitted by arthropods to animals and man. Birds and mammals are the principal vertebrate hosts for flaviviruses [1]. These flaviviruses all share a similar genomic organization and replication strategy, and yet cause a range of distinct clinical diseases in humans [2]. Dengue virus causes an estimated 50 million cases of febrile illness each year, including an increasing number of cases of hemorrhagic fever. Despite the existence of licensed vaccines, yellow fever, Japanese encephalitis and tick-borne encephalitis claim many thousands of victims each year across their vast endemic areas. Of the 3 genera in this family, the Flavivirus genus is the largest, composed of 53 species divided into 12 groups. The 4 most common species causing human disease include the Japanese
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