In silico drug repurposing for the identification of potential candidate molecules against arboviruses infection
Arboviral diseases caused by dengue (DENV), Zika (ZIKV) and chikungunya (CHIKV) viruses represent a major public health problem worldwide, especially in tropical areas where millions of infections occur every year. The aim of this research was to identify candidate molecules for the treatment of the...
- Autores:
- Tipo de recurso:
- Fecha de publicación:
- 2020
- Institución:
- Universidad Tecnológica de Bolívar
- Repositorio:
- Repositorio Institucional UTB
- Idioma:
- eng
- OAI Identifier:
- oai:repositorio.utb.edu.co:20.500.12585/9250
- Acceso en línea:
- https://hdl.handle.net/20.500.12585/9250
- Palabra clave:
- Antiviral
Chikungunya
Dengue
Virtual screening
Virus entry
Zika
Antrafenine
Conivaptan
Ergotamine
Itraconazole
Natamycin
Nilotinib
Novobiocin
Pranlukast
Viral protein
Antiviral activity
Arbovirus
Article
Chikungunya
Computer model
Crystallography
Dengue
Drug protein binding
Drug repositioning
Fluorescence analysis
Fluorescence microscopy
Huh-7 cell line
Human
Human cell
In vitro study
Priority journal
Virus capsid
Virus entry
Zika fever
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- http://creativecommons.org/licenses/by-nc-nd/4.0/
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In silico drug repurposing for the identification of potential candidate molecules against arboviruses infection |
| title |
In silico drug repurposing for the identification of potential candidate molecules against arboviruses infection |
| spellingShingle |
In silico drug repurposing for the identification of potential candidate molecules against arboviruses infection Antiviral Chikungunya Dengue Virtual screening Virus entry Zika Antrafenine Conivaptan Ergotamine Itraconazole Natamycin Nilotinib Novobiocin Pranlukast Viral protein Antiviral activity Arbovirus Article Chikungunya Computer model Crystallography Dengue Drug protein binding Drug repositioning Fluorescence analysis Fluorescence microscopy Huh-7 cell line Human Human cell In vitro study Priority journal Virus capsid Virus entry Zika fever |
| title_short |
In silico drug repurposing for the identification of potential candidate molecules against arboviruses infection |
| title_full |
In silico drug repurposing for the identification of potential candidate molecules against arboviruses infection |
| title_fullStr |
In silico drug repurposing for the identification of potential candidate molecules against arboviruses infection |
| title_full_unstemmed |
In silico drug repurposing for the identification of potential candidate molecules against arboviruses infection |
| title_sort |
In silico drug repurposing for the identification of potential candidate molecules against arboviruses infection |
| dc.subject.keywords.none.fl_str_mv |
Antiviral Chikungunya Dengue Virtual screening Virus entry Zika Antrafenine Conivaptan Ergotamine Itraconazole Natamycin Nilotinib Novobiocin Pranlukast Viral protein Antiviral activity Arbovirus Article Chikungunya Computer model Crystallography Dengue Drug protein binding Drug repositioning Fluorescence analysis Fluorescence microscopy Huh-7 cell line Human Human cell In vitro study Priority journal Virus capsid Virus entry Zika fever |
| topic |
Antiviral Chikungunya Dengue Virtual screening Virus entry Zika Antrafenine Conivaptan Ergotamine Itraconazole Natamycin Nilotinib Novobiocin Pranlukast Viral protein Antiviral activity Arbovirus Article Chikungunya Computer model Crystallography Dengue Drug protein binding Drug repositioning Fluorescence analysis Fluorescence microscopy Huh-7 cell line Human Human cell In vitro study Priority journal Virus capsid Virus entry Zika fever |
| description |
Arboviral diseases caused by dengue (DENV), Zika (ZIKV) and chikungunya (CHIKV) viruses represent a major public health problem worldwide, especially in tropical areas where millions of infections occur every year. The aim of this research was to identify candidate molecules for the treatment of these diseases among the drugs currently available in the market, through in silico screening and subsequent in vitro evaluation with cell culture models of DENV and ZIKV infections. Numerous pharmaceutical compounds from antibiotics to chemotherapeutic agents presented high in silico binding affinity for the viral proteins, including ergotamine, antrafenine, natamycin, pranlukast, nilotinib, itraconazole, conivaptan and novobiocin. These five last compounds were tested in vitro, being pranlukast the one that exhibited the best antiviral activity. Further in vitro assays for this compound showed a significant inhibitory effect on DENV and ZIKV infection of human monocytic cells and human hepatocytes (Huh-7 cells) with potential abrogation of virus entry. Finally, intrinsic fluorescence analyses suggest that pranlukast may have some level of interaction with three viral proteins of DENV: envelope, capsid, and NS1. Due to its promising results, suitable accessibility in the market and reduced restrictions compared to other pharmaceuticals; the anti-asthmatic pranlukast is proposed as a drug candidate against DENV, ZIKV, and CHIKV, supporting further in vitro and in vivo assessment of the potential of this and other lead compounds that exhibited good affinity scores in silico as therapeutic agents or scaffolds for the development of new drugs against arboviral diseases. © 2019 Elsevier B.V. |
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2020 |
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2020-03-26T16:41:27Z |
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2020-03-26T16:41:27Z |
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2020 |
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Montes-Grajales D., Puerta-Guardo H., Espinosa D.A., Harris E., Caicedo-Torres W., Olivero-Verbel J. y Martínez-Romero E. (2020) In silico drug repurposing for the identification of potential candidate molecules against arboviruses infection. Antiviral Research; Vol. 173 |
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1663542 |
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https://hdl.handle.net/20.500.12585/9250 |
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10.1016/j.antiviral.2019.104668 |
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Universidad Tecnológica de Bolívar |
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Repositorio UTB |
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Montes-Grajales D., Puerta-Guardo H., Espinosa D.A., Harris E., Caicedo-Torres W., Olivero-Verbel J. y Martínez-Romero E. (2020) In silico drug repurposing for the identification of potential candidate molecules against arboviruses infection. Antiviral Research; Vol. 173 1663542 10.1016/j.antiviral.2019.104668 Universidad Tecnológica de Bolívar Repositorio UTB 55670024000 35409926100 20734251800 7403257174 55782426500 9736353600 7005113225 |
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https://hdl.handle.net/20.500.12585/9250 |
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eng |
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eng |
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2020-03-26T16:41:27Z2020-03-26T16:41:27Z2020Montes-Grajales D., Puerta-Guardo H., Espinosa D.A., Harris E., Caicedo-Torres W., Olivero-Verbel J. y Martínez-Romero E. (2020) In silico drug repurposing for the identification of potential candidate molecules against arboviruses infection. Antiviral Research; Vol. 1731663542https://hdl.handle.net/20.500.12585/925010.1016/j.antiviral.2019.104668Universidad Tecnológica de BolívarRepositorio UTB55670024000354099261002073425180074032571745578242650097363536007005113225Arboviral diseases caused by dengue (DENV), Zika (ZIKV) and chikungunya (CHIKV) viruses represent a major public health problem worldwide, especially in tropical areas where millions of infections occur every year. The aim of this research was to identify candidate molecules for the treatment of these diseases among the drugs currently available in the market, through in silico screening and subsequent in vitro evaluation with cell culture models of DENV and ZIKV infections. Numerous pharmaceutical compounds from antibiotics to chemotherapeutic agents presented high in silico binding affinity for the viral proteins, including ergotamine, antrafenine, natamycin, pranlukast, nilotinib, itraconazole, conivaptan and novobiocin. These five last compounds were tested in vitro, being pranlukast the one that exhibited the best antiviral activity. Further in vitro assays for this compound showed a significant inhibitory effect on DENV and ZIKV infection of human monocytic cells and human hepatocytes (Huh-7 cells) with potential abrogation of virus entry. Finally, intrinsic fluorescence analyses suggest that pranlukast may have some level of interaction with three viral proteins of DENV: envelope, capsid, and NS1. Due to its promising results, suitable accessibility in the market and reduced restrictions compared to other pharmaceuticals; the anti-asthmatic pranlukast is proposed as a drug candidate against DENV, ZIKV, and CHIKV, supporting further in vitro and in vivo assessment of the potential of this and other lead compounds that exhibited good affinity scores in silico as therapeutic agents or scaffolds for the development of new drugs against arboviral diseases. © 2019 Elsevier B.V.Universidad Tecnológica de Pereira, UTP: TRFCI-1P2016 National Institutes of Health, NIH National Institutes of Health, NIH: R01 AI24493 Department of Science, Information Technology and Innovation, Queensland Government, DSITI: 811-2018 Universidad Autónoma de Bucaramanga, UNABThe authors wish to thank the Administrative Department of Science, Technology and Innovation of Colombia [Grant: Colciencias No. 811-2018 ], Universidad Nacional Autónoma de México [Grant: Programa de Becas Posdoctorales en la UNAM 2016 ], Universidad Tecnológica de Bolívar [Grant: TRFCI-1P2016 ] and the National Institutes of Health [NIH grant R01 AI24493 ] for their financial support. Appendix AA continuación se relacionan los compuestos químicos y su número de registro CAS (Chemical Abstracts Service) antrafenine, 55300-29-3; conivaptan, 168626-94-6, 210101-16-9; ergotamine, 113-15-5, 52949-35-6; itraconazole, 84625-61-6; natamycin, 52882-37-8, 7681-93-8; nilotinib, 641571-10-0; novobiocin, 1476-53-5, 303-81-1, 39301-00-3, 4309-70-0; pranlukast, 103177-37-3Recurso electrónicoapplication/pdfengElsevier B.V.http://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessAtribución-NoComercial 4.0 Internacionalhttp://purl.org/coar/access_right/c_abf2https://www.scopus.com/inward/record.uri?eid=2-s2.0-85075791199&doi=10.1016%2fj.antiviral.2019.104668&partnerID=40&md5=c0e0cf40a4eb953c14b268f2d79de8d4Scopus2-s2.0-85075791199In silico drug repurposing for the identification of potential candidate molecules against arboviruses infectioninfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArtículohttp://purl.org/coar/version/c_970fb48d4fbd8a85http://purl.org/coar/resource_type/c_2df8fbb1AntiviralChikungunyaDengueVirtual screeningVirus entryZikaAntrafenineConivaptanErgotamineItraconazoleNatamycinNilotinibNovobiocinPranlukastViral proteinAntiviral activityArbovirusArticleChikungunyaComputer modelCrystallographyDengueDrug protein bindingDrug repositioningFluorescence analysisFluorescence microscopyHuh-7 cell lineHumanHuman cellIn vitro studyPriority journalVirus capsidVirus entryZika feverMontes-Grajales D.Puerta-Guardo H.Espinosa D.A.Harris E.Caicedo-Torres W.Olivero-Verbel J.Martínez-Romero E.Abdulla, M.-H., Ruelas, D.S., Wolff, B., Snedecor, J., Lim, K.-C., Xu, F., Renslo, A.R., Caffrey, C.R., Drug discovery for schistosomiasis: hit and lead compounds identified in a library of known drugs by medium-throughput phenotypic screening (2009) PLoS Neglected Trop. 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