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Virtual Screen for Repurposing of Drugs for Candidate Influenza a M2 Ion-Channel Inhibitors
dc.creator | Radošević, Draginja | |
dc.creator | Senćanski, Milan V. | |
dc.creator | Perović, Vladimir R. | |
dc.creator | Veljković, Nevena V. | |
dc.creator | Prljić, Jelena | |
dc.creator | Veljković, Veljko | |
dc.creator | Mantlo, Emily | |
dc.creator | Bukreyeva, Natalya | |
dc.creator | Paessler, Slobodan | |
dc.creator | Glišić, Sanja | |
dc.date.accessioned | 2019-07-09T10:34:39Z | |
dc.date.available | 2019-07-09T10:34:39Z | |
dc.date.issued | 2019 | |
dc.identifier.issn | 2235-2988 | |
dc.identifier.uri | https://www.frontiersin.org/article/10.3389/fcimb.2019.00067/full | |
dc.identifier.uri | https://vinar.vin.bg.ac.rs/handle/123456789/8163 | |
dc.description.abstract | Influenza A virus (IAV) matrix protein 2 (M2), an ion channel, is crucial for virus infection, and therefore, an important anti-influenza drug target. Adamantanes, also known as M2 channel blockers, are one of the two classes of Food and Drug Administration-approved anti-influenza drugs, although their use was discontinued due to prevalent drug resistance. Fast emergence of resistance to current anti-influenza drugs have raised an urgent need for developing new anti-influenza drugs against resistant forms of circulating viruses. Here we propose a simple theoretical criterion for fast virtual screening of molecular libraries for candidate anti-influenza ion channel inhibitors both for wild type and adamantane-resistant influenza A viruses. After in silico screening of drug space using the EIIP/AQVN filter and further filtering of drugs by ligand based virtual screening and molecular docking we propose the best candidate drugs as potential dual inhibitors of wild type and adamantane-resistant influenza A viruses. Finally, guanethidine, the best ranked drug selected from ligand-based virtual screening, was experimentally tested. The experimental results show measurable anti-influenza activity of guanethidine in cell culture. © 2019 Radosevic, Sencanski, Perovic, Veljkovic, Prljic, Veljkovic, Mantlo, Bukreyeva, Paessler and Glisic. | en |
dc.language.iso | en | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/173001/RS// | |
dc.rights | openAccess | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.source | Frontiers in Cellular and Infection Microbiology | |
dc.subject | influenza A | en |
dc.subject | IAV matrix protein 2 | en |
dc.subject | drug repurposing | en |
dc.subject | virtual screening | en |
dc.subject | drug resistance | en |
dc.title | Virtual Screen for Repurposing of Drugs for Candidate Influenza a M2 Ion-Channel Inhibitors | en |
dc.type | article | en |
dc.rights.license | BY | |
dcterms.abstract | Перовић, Владимир; Радошевић, Драгиња; Вељковић, Невена; Глишић, Сања; Сенћански, Милан В.; Прљић, Јелена; Вељковић, Вељко; Паесслер, Слободан; Букреyева, Наталyа; Мантло, Емилy; | |
dc.rights.holder | © 2019 Radosevic, Sencanski, Perovic, Veljkovic, Prljic, Veljkovic, Mantlo, Bukreyeva, Paessler and Glisic | |
dc.citation.volume | 9 | |
dc.citation.spage | 67 | |
dc.identifier.wos | 000462545200002 | |
dc.identifier.doi | 10.3389/fcimb.2019.00067 | |
dc.citation.rank | M21 | |
dc.identifier.pmid | 30972303 | |
dc.type.version | publishedVersion | |
dc.identifier.scopus | 2-s2.0-85064721873 | |
dc.identifier.fulltext | https://vinar.vin.bg.ac.rs//bitstream/id/11401/fcimb-09-00067.pdf |
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