药物基因组学和药物蛋白质组学杂志

抽象的

Virtual Screening for Identification of Small Lead Compound Inhibitors of Nipah Virus Attachment Glycoprotein

Md Hazrat Ali*, Saeed Anwar, Pradip Kumar Roy and Md Ashrafuzzaman

Nipah virus (NiV), a newly emergent zoonotic paramyxovirus, has caused several outbreaks in humans and associated with severe encephalitic diseases. Till these days, neither vaccines nor drugs with optimal appeasement against the virus are available. The attachment glycoprotein (NiV-G) on the surface of the virus is an important virulent factor and a promising antiviral target. To identify novel inhibitors of NiV-G using computer aided virtual screening of NCI diversity set 2 and 20,000 commercially available drug-like compounds in the ZINC database. Structure based molecular docking studies using the crystal structure of the NiV-G were performed to virtually screen for novel inhibitors of NiV-G and 4 potential compounds with potential ability to inhibit the NiV-G by competing with Ephrin binding site and prevent NiV encephalitis by blocking the Ephrin recognition zone at the peripheral site were found.