TY - JOUR AU - Agarwal, Mayank AU - Sharma, Sunita AU - Jatav, Vinod Kumar PY - 2015/07/01 Y2 - 2024/03/29 TI - SCREENING OF COMPETITIVE INHIBITOR OF HEPARAN SULFATE IN JAPANESE ENCEPHALITIS JF - Asian Journal of Pharmaceutical and Clinical Research JA - Asian J Pharm Clin Res VL - 8 IS - 4 SE - Original Article(s) DO - UR - https://journals.innovareacademics.in/index.php/ajpcr/article/view/5420 SP - 70-73 AB - <p>ABSTRACT<br />Objective: Japanese encephalitis virus (JEV) causes central nervous system inflammatory disease Japanese encephalitis (JE), which is mainly caused<br />in 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. The<br />JEV belongs to Flavivirdiae family and has RNA genome. JEV envelope protein domain III (D-III) binds to the Heparan sulfate present on the cell surface<br />and initiates the infection which causes the disease in children.<br />Methods: The drug discovery and development process has become more quantitative and much more computational in recent years. In this study,<br />comparative molecular docking studies of 200 zinc database compounds and Heparan sulfate were done with D-III of JEV using Autodock 4.2 and the<br />results were analyzed on the basis of binding energy, inhibition constant, and number of hydrogen bonds. The results were also analyzed by studying<br />the absorption, distribution, metabolism, and excretion (ADME-T) properties of the compounds using admetSAR server.<br />Results: Best three lead molecules zinc_8964844 zinc_8964845, zinc_12660861 were chosen based on the binding energy, inhibition constant and<br />ADME 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 host<br />cell and mediates the attachment and binding of the virus to the host cell.<br />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.<br />Keywords: Japanese encephalitis, Domain-III, Heparan sulfate, Autodock, Autodock, Absorption, Distribution, Metabolism, Excretion.</p> ER -