Abstract
Zika flavivirus is suspected to cause Guillain-Barre syndrome in adults and microcephaly, along with other congenital abnormalities in infants. Presently, no vaccines or therapeutics are available. Here, we report novel compounds identified by high-throughput virtual screening of Maybridge chemical database and molecular docking studies. We selected viral enzyme NS2B/NS3 serine protease as the therapeutic target because of its important role in viral replication. We selected seven potential compounds as antiviral drug candidates because of their high GOLD fitness score, high AutoDock Vina score, or X-Score binding energy and analyzed the strength of molecular interactions between the active site amino acids and selected compounds. Our study also provides a foundation for similar studies for the search of novel therapeutics against Zika virus.
Highlights
Our study provides a foundation for similar studies for the search of novel therapeutics against Zika virus
Zika virus (ZIKV) is a reemerging mosquito-borne pathogen that belongs to the family Flaviviridae and genus Flavivirus [1]. e other members of this family include dengue virus, West Nile virus, Japanese encephalitis virus, and yellow fever virus [2]
Hydroxychloroquine inhibits NS2B-NS3 protease activity, which in turn results in significantly decreasing Zika virus infection in placental cells [29]. e recent research studies on the development of therapeutics against ZIKV have targeted nonstructural proteins that are essential for the replication of viruses. ese include development of inhibitors for NS2B/NS3 protease, in particular
Summary
Ashraf Ali ,8,9 Bushra Jarullah, and Mohammad S. Zika flavivirus is suspected to cause Guillain-Barre syndrome in adults and microcephaly, along with other congenital abnormalities in infants. We report novel compounds identified by highthroughput virtual screening of Maybridge chemical database and molecular docking studies. We selected viral enzyme NS2B/ NS3 serine protease as the therapeutic target because of its important role in viral replication. We selected seven potential compounds as antiviral drug candidates because of their high GOLD fitness score, high AutoDock Vina score, or X-Score binding energy and analyzed the strength of molecular interactions between the active site amino acids and selected compounds. Our study provides a foundation for similar studies for the search of novel therapeutics against Zika virus
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