title: In-silico screening for anti-Zika virus phytochemicals.
abstract: 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 ZIKV protease, methyltransferase, and RNA-dependent RNA polymerase using homology modeling techniques and we have carried out molecular docking analyses of our in-house virtual library of phytochemicals with these protein targets as well as with ZIKV helicase. Overall, 2263 plant-derived secondary metabolites have been docked. Of these, 43 compounds that have drug-like properties have 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.
authors: Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL, 35899, USA.
authors: Kendall G
authors: KG
authors: Byler
authors: Department of Chemistry & Biochemistry, Jackson State University, Jackson, MS, 39217, USA.
authors: Ifedayo Victor
authors: IV
authors: Ogungbe
authors: Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL, 35899, USA. Electronic address: wsetzer@chemistry.uah.edu.
authors: William N
authors: WN
authors: Setzer
mesh_terms: D000998:Antiviral Agents / Q000737:chemistry / Q000494:pharmacology; D003198:Computer Simulation; D004353:Drug Evaluation, Preclinical; D008024:Ligands; D062105:Molecular Docking Simulation; D064209:Phytochemicals / Q000032:analysis* / Q000737:chemistry / Q000494:pharmacology*; D017433:Protein Structure, Secondary; D011956:Receptors, Cell Surface / Q000737:chemistry / Q000378:metabolism; D040681:Structural Homology, Protein; D017361:Viral Nonstructural Proteins / Q000737:chemistry; D000071244:Zika Virus / Q000187:drug effects*
chemical_list: D000998:Antiviral Agents; D008024:Ligands; D064209:Phytochemicals; D011956:Receptors, Cell Surface; D017361:Viral Nonstructural Proteins
keywords: Homology model; Molecular docking; Neglected tropical disease; Zika virus