In-silico screening for anti-zika virus phytochemicals

Zika virus (ZIKV) is an arbovirus that has infected hundreds of thousands of people and is a rapidly expanding epidemic across Central and South America. ZIKV infection has caused serious, albeit rare, complications including Guillain-Barré syndrome and congenital microcephaly. There are currently no vaccines or antiviral agents to treat or prevent ZIKV infection, but there are several ZIKV non-structural proteins that may serve as promising antiviral drug targets. In this work, we have carried out an in-silico search for potential anti-Zika viral agents from natural sources. We have generated homology models in MOE 2014.09 [1] for ZIKV protease, helicase, methyltransferase, and RNA-dependent RNA polymerase using sequences available in the NCBI database and we have carried out molecular docking analyses of our in-house virtual library of phytochemicals with these protein targets using the Molegro docking package [2]. Overall, 2263 plant-derived secondary metabolites have been docked. Of these, 138 exhibited remarkable docking profiles to one or more of the ZIKV protein targets, and several of these are found in relatively common herbal medicines, suggesting promise for natural and inexpensive antiviral therapy for this emerging tropical disease.

References:

[1] Chemical Computing Group Inc. Molecular Operating Environment 2014.09; 1010 Sherbooke St. West, Suite #910, Montreal, QC, Canada, H3A 2R7, 2016

[2] Thomsen R, Christensen MH. MolDock: a new technique for high-accuracy molecular docking. J Med Chem 2006; 49: 3315 – 3321