The Zika virus became globally known in 2015 when it outbreak in Brazil, quickly spreading to other parts of South and North America, as well as other regions worldwide. The virus is responsible for neurological complications such as the Guillain-Barré syndrome, neuropathy and myelitis in adults and children. Zika virus infection during pregnancy can cause microcephaly or other congenital anomalies, but also complications such as fetal loss, stillbirth, and preterm birth.
In the Zika case study, the ANTAREX (AutoTuning and Adaptivity appRoach for Energy efficient eXascale HPC systems) team identified 26 binding sites from the crystal structures of five Zika proteins: NS5, NS1, NS2B/NS3, NS3 and the envelope protein. A total of 1.2 billion molecules were tested via computer simulation on 1 million computational threads available through the Marconi supercomputer.
The focus of the experiment was on molecular docking, an increasingly important tool for drug discovery. The team identified the most druggable site on Zika’s proteome. Ultra-fast molecular docking was performed in parallel on all binding sites and the best conformation was identified on each site. The best molecule identified in the experiment is predicted to bind and potentially inhibit three out of seven Zika protein domains ranked on their multitarget activity: the NS5 polymerase and methyltransferase sites and the NS3 elicase site.
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