{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,26]],"date-time":"2026-09-26T10:38:52Z","timestamp":1790419132267,"version":"4.1.0"},"reference-count":42,"publisher":"F1000 Research Ltd","license":[{"start":{"date-parts":[[2015,2,2]],"date-time":"2015-02-02T00:00:00Z","timestamp":1422835200000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["f1000research.com"],"crossmark-restriction":false},"short-container-title":["F1000Res"],"abstract":"<ns4:p>The ongoing Ebola virus epidemic has presented numerous challenges with respect to control and treatment because there are no approved drugs or vaccines for the Ebola virus disease (EVD). Herein is proposed simple theoretical criterion for fast virtual screening of molecular libraries for candidate inhibitors of Ebola virus infection. We performed a repurposing screen of 6438 drugs from DrugBank using this criterion and selected 267 approved and 382 experimental drugs as candidates for treatment of EVD including 15 anti-malarial drugs and 32 antibiotics. An open source Web server allowing screening of molecular libraries for candidate drugs for treatment of EVD was also established.<\/ns4:p>","DOI":"10.12688\/f1000research.6110.1","type":"journal-article","created":{"date-parts":[[2015,2,2]],"date-time":"2015-02-02T11:32:19Z","timestamp":1422876739000},"page":"34","update-policy":"https:\/\/doi.org\/10.12688\/f1000research.crossmark-policy","source":"Crossref","is-referenced-by-count":38,"title":["Virtual screen for repurposing approved and experimental drugs for candidate inhibitors of EBOLA virus infection"],"prefix":"10.12688","volume":"4","author":[{"given":"Veljko","family":"Veljkovic","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8542-6793","authenticated-orcid":false,"given":"Philippe M.","family":"Loiseau","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bruno","family":"Figadere","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sanja","family":"Glisic","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nevena","family":"Veljkovic","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vladimir R.","family":"Perovic","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7709-2287","authenticated-orcid":false,"given":"David P.","family":"Cavanaugh","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Donald R.","family":"Branch","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"2560","published-online":{"date-parts":[[2015,2,2]]},"reference":[{"key":"ref-1","doi-asserted-by":"publisher","first-page":"718-9","DOI":"10.1126\/science.345.6198.718","article-title":"Infectious diseases. Debate erupts on \u2018repurposed\u2019 drugs for Ebola.","volume":"345","author":"M Enserink","year":"2014","journal-title":"Science."},{"key":"ref-2","doi-asserted-by":"publisher","first-page":"e60579","DOI":"10.1371\/journal.pone.0060579","article-title":"A systematic screen of FDA-approved drugs for inhibitors of biological threat agents.","volume":"8","author":"P Madrid","year":"2013","journal-title":"PLoS One."},{"key":"ref-3","doi-asserted-by":"publisher","first-page":"e84","DOI":"10.1038\/emi.2014.88","article-title":"Identification of 53 compounds that block Ebola virus-like particle entry via a repurposing screen of approved drugs.","volume":"3","author":"J Kouznetsova","year":"2014","journal-title":"Emerg Microb Infect."},{"key":"ref-4","doi-asserted-by":"publisher","first-page":"441-53","DOI":"10.2174\/092986707779941014","article-title":"Application of the EIIP\/ISM bioinformatics concept in development of new drugs.","volume":"14","author":"V Veljkovic","year":"2007","journal-title":"Curr Med Chem."},{"key":"ref-5","doi-asserted-by":"publisher","first-page":"1226-32","DOI":"10.1016\/j.bmcl.2006.12.029","article-title":"Simple criterion for selection of flavonoid compounds with anti-HIV activity.","volume":"17","author":"V Veljkovic","year":"2007","journal-title":"Bioorg Medic Chem Lett."},{"key":"ref-6","doi-asserted-by":"publisher","first-page":"1263-70","DOI":"10.1517\/17460441.2012.638280","article-title":"The role of long-range intermolecular interactions in discovery of new drugs.","volume":"6","author":"N Veljkovic","year":"2011","journal-title":"Exp Opin Drug Disc."},{"key":"ref-7","doi-asserted-by":"publisher","first-page":"83-92","DOI":"10.1517\/17460441.2013.741118","article-title":"New in silico and conventional in vitro approaches to advance HIV drug discovery and design.","volume":"8","author":"G Maga","year":"2013","journal-title":"Exp Opin Drug Discov."},{"key":"ref-8","doi-asserted-by":"publisher","first-page":"561-9","DOI":"10.2174\/138920101405131111105301","article-title":"Simple and general criterion for \u201cin silico\u201d screening of candidate HIV drugs.","volume":"14","author":"N Veljkovic","year":"2013","journal-title":"Curr Pharm Biotechnol."},{"key":"ref-9","doi-asserted-by":"publisher","first-page":"3396-408","DOI":"10.1002\/prot.22847","article-title":"Computational studies of the interaction between the HIV-1 integrase tetramer and the cofactor LEDGF\/p75: insights from molecular dynamics simulations and the informational spectrum method.","volume":"78","author":"C Tintori","year":"2010","journal-title":"Proteins."},{"key":"ref-10","article-title":"A theoretical approach to preselection of carcinogens and chemical carcinogenesis","author":"V Veljkovic","year":"1980"},{"key":"ref-11","doi-asserted-by":"publisher","first-page":"105-7","DOI":"10.1103\/PhysRevLett.29.105","article-title":"Simple general-model pseudopotential.","volume":"29","author":"V Veljkovic","year":"1972","journal-title":"Phys Rev Lett."},{"key":"ref-12","doi-asserted-by":"publisher","first-page":"41-2","DOI":"10.1016\/0375-9601(73)90497-0","article-title":"The dependence of the Fermi energy on the atomic number.","volume":"45A","author":"V Veljkovic","year":"1973","journal-title":"Phys Lett."},{"key":"ref-13","doi-asserted-by":"crossref","first-page":"3155-60","DOI":"10.1128\/JVI.72.4.3155-3160.1998","article-title":"Characterization of Ebola virus entry by using pseudotyped viruses: identification of receptor-deficient cell lines.","volume":"72","author":"R Wool-Lewis","year":"1998","journal-title":"J Virol."},{"key":"ref-14","doi-asserted-by":"publisher","first-page":"918-26","DOI":"10.1128\/JVI.79.2.918-926.2005","article-title":"Studies of Ebola virus glycoprotein-mediated entry and fusion by using pseudotyped human immunodeficiency virus type 1 virions: involvement of cytoskeletal proteins and enhancement by tumor necrosis factor alpha.","volume":"79","author":"A Yonezawa","year":"2005","journal-title":"J Virol."},{"key":"ref-15","doi-asserted-by":"publisher","first-page":"190ra79","DOI":"10.1126\/scitranslmed.3005471","article-title":"FDA-approved selective estrogen receptor modulators inhibit Ebola virus infection.","volume":"5","author":"L Johansen","year":"2013","journal-title":"Sci Transl Med."},{"key":"ref-16","doi-asserted-by":"publisher","first-page":"18-28","DOI":"10.1016\/j.virol.2010.02.015","article-title":"Ebola virus uses clathrin-mediated endocytosis as an entry pathway.","volume":"401","author":"S Bhattacharyya","year":"2010","journal-title":"Virology."},{"key":"ref-17","doi-asserted-by":"publisher","first-page":"2123-31","DOI":"10.1093\/jac\/dku091","article-title":"The clinically approved drugs amiodarone, dronedarone and verapamil inhibit filovirus cell entry.","volume":"69","author":"G Gehring","year":"2014","journal-title":"J Antimicrob Chemother."},{"key":"ref-18","doi-asserted-by":"publisher","first-page":"e56265","DOI":"10.1371\/journal.pone.0056265","article-title":"Multiple cationic amphiphiles induce a Niemann-Pick C phenotype and inhibit Ebola virus entry and infection.","volume":"8","author":"C Shoemaker","year":"2013","journal-title":"PloS One."},{"key":"ref-19","doi-asserted-by":"publisher","first-page":"340-3","DOI":"10.1038\/nature10348","article-title":"Ebola virus entry requires the cholesterol transporter Niemann-Pick C1.","volume":"477","author":"J Carette","year":"2011","journal-title":"Nature."},{"key":"ref-20","doi-asserted-by":"publisher","first-page":"344-8","DOI":"10.1038\/nature10380","article-title":"Small molecule inhibitors reveal Niemann-Pick C1 is essential for Ebola virus infection.","volume":"477","author":"M C\u00f4t\u00e9","year":"2011","journal-title":"Nature."},{"key":"ref-21","doi-asserted-by":"publisher","first-page":"918-26","DOI":"10.1128\/JVI.79.2.918-926.2005","article-title":"Studies of Ebola virus glycoprotein-mediated entry and fusion by using pseudotyped human immunodeficiency virus type 1 virions: involvement of cytoskeletal proteins and enhancement by tumor necrosis factor alpha.","volume":"79","author":"A Yonezawa","year":"2005","journal-title":"J Virol."},{"key":"ref-22","doi-asserted-by":"publisher","first-page":"23-9","DOI":"10.1016\/j.antiviral.2011.10.011","article-title":"Identification of an antioxidant small-molecule with broad-spectrum antiviral activity.","volume":"93","author":"R Panchal","year":"2012","journal-title":"Antiviral Res."},{"key":"ref-23","doi-asserted-by":"publisher","first-page":"1279-88","DOI":"10.3390\/v4081279","article-title":"A limited structural modification results in a significantly more efficacious diazachrysene-based filovirus inhibitor.","volume":"4","author":"Z Selakovi\u0107","year":"2012","journal-title":"Viruses."},{"key":"ref-24","doi-asserted-by":"publisher","first-page":"765-81","DOI":"10.1021\/jm1008715","article-title":"Discovery, synthesis, and biological evaluation of a novel group of selective inhibitors of filoviral entry.","volume":"54","author":"M Yermolina","year":"2011","journal-title":"J Med Chem."},{"key":"ref-25","doi-asserted-by":"publisher","first-page":"197-215","DOI":"10.3851\/IMP2568","article-title":"Retinazone inhibits certain blood-borne human viruses including Ebola virus Zaire.","volume":"23","author":"A Kesel","year":"2014","journal-title":"Antivir Chem Chemother."},{"key":"ref-26","doi-asserted-by":"publisher","first-page":"3106-19","DOI":"10.1128\/JVI.01456-10","article-title":"Identification of a small-molecule entry inhibitor for filoviruses.","volume":"85","author":"A Basu","year":"2011","journal-title":"J Virol."},{"key":"ref-27","doi-asserted-by":"publisher","first-page":"196-206","DOI":"10.1177\/1060028014561227","article-title":"Potential and emerging treatment options for Ebola virus disease.","volume":"49","author":"B Bishop","year":"2015","journal-title":"Ann Pharmacother."},{"key":"ref-28","article-title":"Small molecules inhibitors of Ebola and Lassa fever viruses","author":"J Cunninham","year":"2014"},{"key":"ref-29","doi-asserted-by":"publisher","first-page":"23-9","DOI":"10.1016\/j.antiviral.2011.10.011","article-title":"Identification of an antioxidant small-molecule with broad-spectrum antiviral activity.","volume":"93","author":"R Panchal","year":"2012","journal-title":"Antiviral Res."},{"key":"ref-30","doi-asserted-by":"publisher","first-page":"16637-42","DOI":"10.1073\/pnas.1008509107","article-title":"Cell adhesion-dependent membrane trafficking of a binding partner for the ebolavirus glycoprotein is a determinant of viral entry.","volume":"107","author":"D Dube","year":"2010","journal-title":"Proc Natl Acad Sci USA."},{"key":"ref-31","doi-asserted-by":"publisher","first-page":"918-26","DOI":"10.1128\/JVI.79.2.918-926.2005","article-title":"Studies of Ebola virus glycoprotein-mediated entry and fusion by using pseudotyped human immunodeficiency virus type 1 virions: involvement of cytoskeletal proteins and enhancement by tumor necrosis factor alpha.","volume":"79","author":"A Yonezawa","year":"2005","journal-title":"J Virol."},{"key":"ref-32","doi-asserted-by":"publisher","first-page":"5013-23","DOI":"10.1016\/j.bmc.2003.09.007","article-title":"Synthesis and biological evaluation of substituted quinolines: potential treatment of protozoal and retroviral co-infections.","volume":"11","author":"M Fakhfakh","year":"2003","journal-title":"Bioorg Med Chem."},{"key":"ref-33","doi-asserted-by":"publisher","first-page":"891-4","DOI":"10.1016\/S0960-894X(02)01085-5","article-title":"Substituted quinolines induce inhibition of proliferation of HTLV-1 infected cells.","volume":"13","author":"A Fournet","year":"2003","journal-title":"Bioorg Med Chem Lett."},{"key":"ref-34","doi-asserted-by":"publisher","first-page":"285-6","DOI":"10.1055\/s-2006-957883","article-title":"The effect of some 2-substituted quinolines isolated from Galipea longiflora on Plasmodium vinckei petteri infected mice.","volume":"62","author":"J Gantier","year":"1996","journal-title":"Planta Med."},{"key":"ref-35","doi-asserted-by":"publisher","first-page":"333-6","DOI":"10.1051\/parasite\/2011184333","article-title":"Antileishmanial activity of a formulation of 2-n-propylquinoline by oral route in mice model.","volume":"18","author":"N Campos Vieira","year":"2011","journal-title":"Parasite."},{"key":"ref-36","doi-asserted-by":"publisher","first-page":"4950-6","DOI":"10.1128\/AAC.49.12.4950-4956.2005","article-title":"Efficacy of orally administered 2-substituted quinolines in experimental murine cutaneous and visceral leishmaniases.","volume":"49","author":"H Nakayama","year":"2005","journal-title":"Antimicrob Agents Chemother."},{"key":"ref-37","doi-asserted-by":"publisher","first-page":"e6215","DOI":"10.1371\/journal.pone.0006215","article-title":"Chemicals possessing a neurotrophin-like activity on dopaminergic neurons in primary culture.","volume":"4","author":"F Schmidt","year":"2009","journal-title":"PLoS One."},{"key":"ref-38","article-title":"Virtual screen for candidate inhibitors of EBOLA virus infection.","author":"V Perovic","year":"2015","journal-title":"F1000Res."},{"key":"ref-39","doi-asserted-by":"publisher","DOI":"10.5256\/f1000research.6110.d42876","article-title":"Dataset 1 in: Virtual screen for repurposing approved and experimental drugs for candidate inhibitors of EBOLA virus infection.","author":"V Veljkovic","year":"2015","journal-title":"F1000Research."},{"key":"ref-40","doi-asserted-by":"publisher","DOI":"10.5256\/f1000research.6110.d42877","article-title":"Dataset 2 in: Virtual screen for repurposing approved and experimental drugs for candidate inhibitors of EBOLA virus infection.","author":"V Veljkovic","year":"2015","journal-title":"F1000Research."},{"key":"ref-41","doi-asserted-by":"publisher","DOI":"10.5256\/f1000research.6110.d42878","article-title":"Dataset 3 in: Virtual screen for repurposing approved and experimental drugs for candidate inhibitors of EBOLA virus infection.","author":"V Veljkovic","year":"2015","journal-title":"F1000Research."},{"key":"ref-42","doi-asserted-by":"publisher","DOI":"10.5256\/f1000research.6110.d42879","article-title":"Dataset 4 in: Virtual screen for repurposing approved and experimental drugs for candidate inhibitors of EBOLA virus infection.","author":"V Veljkovic","year":"2015","journal-title":"F1000Research."}],"updated-by":[{"DOI":"10.12688\/f1000research.6110.2","type":"new_version","label":"New version","source":"publisher","updated":{"date-parts":[[2015,2,16]],"date-time":"2015-02-16T00:00:00Z","timestamp":1424044800000}}],"container-title":["F1000Research"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/f1000research.com\/articles\/4-34\/v1\/xml","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/f1000research.com\/articles\/4-34\/v1\/pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/f1000research.com\/articles\/4-34\/v1\/iparadigms","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2020,3,13]],"date-time":"2020-03-13T14:45:15Z","timestamp":1584110715000},"score":1,"resource":{"primary":{"URL":"https:\/\/f1000research.com\/articles\/4-34\/v1"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2015,2,2]]},"references-count":42,"URL":"https:\/\/doi.org\/10.12688\/f1000research.6110.1","relation":{"has-review":[{"id-type":"doi","id":"10.5256\/f1000research.6544.r7633","asserted-by":"subject"},{"id-type":"doi","id":"10.5256\/f1000research.6544.r7552","asserted-by":"subject"},{"id-type":"doi","id":"10.5256\/f1000research.6544.r7552","asserted-by":"object"},{"id-type":"doi","id":"10.5256\/f1000research.6544.r7633","asserted-by":"object"}]},"ISSN":["2046-1402"],"issn-type":[{"value":"2046-1402","type":"electronic"}],"subject":[],"published":{"date-parts":[[2015,2,2]]},"assertion":[{"value":"Indexed","URL":"https:\/\/f1000research.com\/articles\/4-34\/v1#article-reports","order":0,"name":"referee-status","label":"Referee status","group":{"name":"current-referee-status","label":"Current Referee Status"}},{"value":"10.5256\/f1000research.6544.r7552, Patrick Butaye, School of Veterinary Medicine, Ross University, Basseterre, Saint Kitts and Nevis, 11 Feb 2015, version 1, indexed","URL":"https:\/\/f1000research.com\/articles\/4-34\/v1#referee-response-7552","order":0,"name":"referee-response-7552","label":"Referee Report","group":{"name":"article-reports","label":"Article Reports"}},{"value":"<b>Veljko Veljkovic<\/b>; \n<i>Posted: 13 Feb 2015<\/i>; The antibiotics presented in this article are not selected because of their antibiotic activity but they are proposed as candidate entry inhibitors of Ebola virus (drug repurposing).","URL":"https:\/\/f1000research.com\/articles\/4-34\/v1#referee-comment-1224","order":1,"name":"referee-comment-1224","label":"Referee Comment","group":{"name":"article-reports","label":"Article Reports"}},{"value":"10.5256\/f1000research.6544.r7633, Bruno Botta, Department of Chemistry and Pharmaceutical Technology, Sapienza University of Rome, Rome, Italy, 11 Feb 2015, version 1, indexed","URL":"https:\/\/f1000research.com\/articles\/4-34\/v1#referee-response-7633","order":2,"name":"referee-response-7633","label":"Referee Report","group":{"name":"article-reports","label":"Article Reports"}},{"value":"<b>Veljko Veljkovic<\/b>; \n<i>Posted: 13 Feb 2015<\/i>; The aim of the work was not only to reduce the number of candidate drugs for EVD but to select all approved drugs which will efficiently target GP or its receptor. Further filtering of these candidate anti-Ebola drugs by other structural tools (pharmacophoric modeling, docking studies, etc.) will reduce the number of compounds for experimental testing.","URL":"https:\/\/f1000research.com\/articles\/4-34\/v1#referee-comment-1225","order":3,"name":"referee-comment-1225","label":"Referee Comment","group":{"name":"article-reports","label":"Article Reports"}},{"value":"This work was supported by the Ministry of Education, Science and Technological Development of the Republic of Serbia (Grant no. 173001).","order":4,"name":"grant-information","label":"Grant Information"},{"value":"This is an open access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.Data associated with the article are available under the terms of the Creative Commons Zero \"No rights reserved\" data waiver (CC0 1.0 Public domain dedication).","order":0,"name":"copyright-info","label":"Copyright"}]}}