SCREENING OF COMPETITIVE INHIBITOR OF HEPARAN SULFATE IN JAPANESE ENCEPHALITIS
Journal Title: Asian Journal of Pharamceutical and Clinical Research - Year 2015, Vol 8, Issue 4
Abstract
ABSTRACTObjective: Japanese encephalitis virus (JEV) causes central nervous system inflammatory disease Japanese encephalitis (JE), which is mainly causedin children below 15 years of age. On an estimate, there are around 3 billion people at the risk and the disease is continuously spreading globally. TheJEV belongs to Flavivirdiae family and has RNA genome. JEV envelope protein domain III (D-III) binds to the Heparan sulfate present on the cell surfaceand initiates the infection which causes the disease in children.Methods: The drug discovery and development process has become more quantitative and much more computational in recent years. In this study,comparative molecular docking studies of 200 zinc database compounds and Heparan sulfate were done with D-III of JEV using Autodock 4.2 and theresults were analyzed on the basis of binding energy, inhibition constant, and number of hydrogen bonds. The results were also analyzed by studyingthe absorption, distribution, metabolism, and excretion (ADME-T) properties of the compounds using admetSAR server.Results: Best three lead molecules zinc_8964844 zinc_8964845, zinc_12660861 were chosen based on the binding energy, inhibition constant andADME properties among a set of 200 ligands that can act as the competitive inhibitor of the Heparan sulfate, which presents on the surface of the hostcell and mediates the attachment and binding of the virus to the host cell.Conclusion: These compounds can act as the competitive inhibitor of the Heparan sulfate and they can be validated further as a drug for the treatment of JE.Keywords: Japanese encephalitis, Domain-III, Heparan sulfate, Autodock, Autodock, Absorption, Distribution, Metabolism, Excretion.
Authors and Affiliations
Mayank Agarwal, Sunita Sharma, Vinod Kumar Jatav
Keywords
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