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The primary goal of this work was identification of small molecules as potential ZIKV inhibitors that target the viral envelope glycoprotein (ZIKV E) involved in membrane fusion and viral entry. A homology model of ZIKV E containing the small molecule \u03b2-octyl glucoside (BOG) was constructed, on the basis of an analogous X-ray structure from dengue virus, and &amp;gt;4 million commercially available compounds were computationally screened using the program DOCK6. A key feature of the screen involved the use of similarity-based scoring to identify inhibitor candidates that make similar interaction energy patterns (molecular footprints) as the BOG reference. Fifty-three prioritized compounds underwent experimental testing using cytotoxicity, cell viability, and tissue culture infectious dose 50% (TCID50) assays. Encouragingly, relative to a known control (NITD008), six compounds were active in both the cell viability assay and the TCID50 infectivity assay, and they showed activity in a third caspase activity assay. In particular, compounds 8 and 15 (tested at 25 \u03bcM) and compound 43 (tested at 10 \u03bcM) appeared to provide significant protection to infected cells, indicative of anti-ZIKV activity. Overall, the study highlights how similarity-based scoring can be leveraged to computationally identify potential ZIKV E inhibitors that mimic a known reference (in this case BOG), and the experimentally verified hits provide a strong starting point for further refinement and optimization efforts.<\/jats:p>","DOI":"10.1021\/acs.biochem.0c00458","type":"journal-article","created":{"date-parts":[[2020,9,2]],"date-time":"2020-09-02T10:50:14Z","timestamp":1599043814000},"page":"3709-3724","source":"Crossref","is-referenced-by-count":13,"title":["Identification of Zika Virus Inhibitors Using Homology\nModeling and Similarity-Based Screening to Target Glycoprotein E"],"prefix":"10.1021","volume":"59","author":[{"given":"Stephen M.","family":"Telehany","sequence":"first","affiliation":[{"name":"Stony Brook University , , , ,","place":["Stony Brook, New York, United States, 11794"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Monica S.","family":"Humby","sequence":"additional","affiliation":[{"name":"State University of New York (SUNY) at Buffalo , , , ,","place":["Buffalo, New York, United States, 14214"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"suffix":"Jr.","given":"T. Dwight","family":"McGee","sequence":"additional","affiliation":[{"name":"Stony Brook University , , , ,","place":["Stony Brook, New York, United States, 11794"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sean P.","family":"Riley","sequence":"additional","affiliation":[{"name":"State University of New York (SUNY) at Buffalo , , , ,","place":["Buffalo, New York, United States, 14214"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Amy","family":"Jacobs","sequence":"additional","affiliation":[{"name":"State University of New York (SUNY) at Buffalo , , , ,","place":["Buffalo, New York, United States, 14214"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0525-6147","authenticated-orcid":true,"given":"Robert C.","family":"Rizzo","sequence":"additional","affiliation":[{"name":"Stony Brook University , , , ,","place":["Stony Brook, New York, United States, 11794"]},{"name":"Stony Brook University , , , ,","place":["Stony Brook, New York, United States, 11794"]},{"name":"Stony Brook University , , , ,","place":["Stony Brook, New York, United States, 11794"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2020,9,2]]},"reference":[{"key":"2026090213395694200_cit1","doi-asserted-by":"publisher","first-page":"675","DOI":"10.2471\/BLT.16.171082","article-title":"Zika: the\norigin and spread of a mosquito-borne virus","volume":"94","author":"Kindhauser","year":"2016","journal-title":"Bull. 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