In silico screening of potential drug with antileishmanial activity and validation of their activity by in vitro and in vivo studies
ABSTRACT: The research on discovery and development of new treatments for cutaneous leishmaniasis has been declared as priority. Using bioinformatics approaches, this study aimed to identify antileishmanial activity in drugs that are currently used as anti-inflammatory andwound healing by such anti-...
- Autores:
-
Mesa Castro, Carol Vanessa
Bladon Fuentes, Gustavo Andrés
Muñoz Herrera, Diana Lorena
Muskus López, Carlos Enrique
FlórezAmaya, Andrés Felipe
Robledo Restrepo, Sara María
Ochoa Deossa, Rodrigo Alonso
Vélez Bernal, Iván Darío
- Tipo de recurso:
- Article of investigation
- Fecha de publicación:
- 2015
- Institución:
- Universidad de Antioquia
- Repositorio:
- Repositorio UdeA
- Idioma:
- eng
- OAI Identifier:
- oai:bibliotecadigital.udea.edu.co:10495/42094
- Acceso en línea:
- https://hdl.handle.net/10495/42094
- Palabra clave:
- Biología Computacional
Computational Biology
Técnicas In Vitro
In Vitro Techniques
Leishmaniasis Cutánea
Leishmaniasis, Cutaneous
https://id.nlm.nih.gov/mesh/D019295
https://id.nlm.nih.gov/mesh/D066298
https://id.nlm.nih.gov/mesh/D016773
- Rights
- openAccess
- License
- http://creativecommons.org/licenses/by-nc/2.5/co/
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| dc.title.spa.fl_str_mv |
In silico screening of potential drug with antileishmanial activity and validation of their activity by in vitro and in vivo studies |
| title |
In silico screening of potential drug with antileishmanial activity and validation of their activity by in vitro and in vivo studies |
| spellingShingle |
In silico screening of potential drug with antileishmanial activity and validation of their activity by in vitro and in vivo studies Biología Computacional Computational Biology Técnicas In Vitro In Vitro Techniques Leishmaniasis Cutánea Leishmaniasis, Cutaneous https://id.nlm.nih.gov/mesh/D019295 https://id.nlm.nih.gov/mesh/D066298 https://id.nlm.nih.gov/mesh/D016773 |
| title_short |
In silico screening of potential drug with antileishmanial activity and validation of their activity by in vitro and in vivo studies |
| title_full |
In silico screening of potential drug with antileishmanial activity and validation of their activity by in vitro and in vivo studies |
| title_fullStr |
In silico screening of potential drug with antileishmanial activity and validation of their activity by in vitro and in vivo studies |
| title_full_unstemmed |
In silico screening of potential drug with antileishmanial activity and validation of their activity by in vitro and in vivo studies |
| title_sort |
In silico screening of potential drug with antileishmanial activity and validation of their activity by in vitro and in vivo studies |
| dc.creator.fl_str_mv |
Mesa Castro, Carol Vanessa Bladon Fuentes, Gustavo Andrés Muñoz Herrera, Diana Lorena Muskus López, Carlos Enrique FlórezAmaya, Andrés Felipe Robledo Restrepo, Sara María Ochoa Deossa, Rodrigo Alonso Vélez Bernal, Iván Darío |
| dc.contributor.author.none.fl_str_mv |
Mesa Castro, Carol Vanessa Bladon Fuentes, Gustavo Andrés Muñoz Herrera, Diana Lorena Muskus López, Carlos Enrique FlórezAmaya, Andrés Felipe Robledo Restrepo, Sara María Ochoa Deossa, Rodrigo Alonso Vélez Bernal, Iván Darío |
| dc.contributor.researchgroup.spa.fl_str_mv |
Programa de Estudio y Control de Enfermedades Tropicales (PECET) |
| dc.subject.decs.none.fl_str_mv |
Biología Computacional Computational Biology Técnicas In Vitro In Vitro Techniques Leishmaniasis Cutánea Leishmaniasis, Cutaneous |
| topic |
Biología Computacional Computational Biology Técnicas In Vitro In Vitro Techniques Leishmaniasis Cutánea Leishmaniasis, Cutaneous https://id.nlm.nih.gov/mesh/D019295 https://id.nlm.nih.gov/mesh/D066298 https://id.nlm.nih.gov/mesh/D016773 |
| dc.subject.meshuri.none.fl_str_mv |
https://id.nlm.nih.gov/mesh/D019295 https://id.nlm.nih.gov/mesh/D066298 https://id.nlm.nih.gov/mesh/D016773 |
| description |
ABSTRACT: The research on discovery and development of new treatments for cutaneous leishmaniasis has been declared as priority. Using bioinformatics approaches, this study aimed to identify antileishmanial activity in drugs that are currently used as anti-inflammatory andwound healing by such anti-Leishmania activity was validated by in vitro and in vivo assays. In silico analysis identified 153 compounds from which 87 were selected by data mining of DrugBank database, 22 and 44 were detected by PASS (www.way2drug.com/passonline) and BLAST (http://blast.ncbi.nlm.nih. gov/) alignment, respectively. The majority of identified drugs are used as skin protector, anti-acne, anti-ulcerative (wound healer) or anti-inflammatory and few of them had specific antileishmanial activity. The efficacy as antileishmanial was validated in vitro in 12/23 tested compounds and in all seven compounds that were evaluated in in vivo assays. Notably, this is the first report of antileishmanial activity for adapalene. In conclusion, bioinformatics tools not only can help to reduce time and cost of the drug discovery process but also may increase the chance that candidates identified in silico which have a validated antileishmanial activity by combining different biological properties. |
| publishDate |
2015 |
| dc.date.issued.none.fl_str_mv |
2015 |
| dc.date.accessioned.none.fl_str_mv |
2024-09-13T22:18:18Z |
| dc.date.available.none.fl_str_mv |
2024-09-13T22:18:18Z |
| dc.type.spa.fl_str_mv |
Artículo de investigación |
| dc.type.coar.spa.fl_str_mv |
http://purl.org/coar/resource_type/c_2df8fbb1 |
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https://purl.org/redcol/resource_type/ART |
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http://purl.org/coar/version/c_970fb48d4fbd8a85 |
| dc.type.driver.spa.fl_str_mv |
info:eu-repo/semantics/article |
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info:eu-repo/semantics/publishedVersion |
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http://purl.org/coar/resource_type/c_2df8fbb1 |
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publishedVersion |
| dc.identifier.issn.none.fl_str_mv |
1934-7375 |
| dc.identifier.uri.none.fl_str_mv |
https://hdl.handle.net/10495/42094 |
| dc.identifier.doi.none.fl_str_mv |
10.17265/1934-7375/2015.06.002 |
| dc.identifier.eissn.none.fl_str_mv |
1934-7383 |
| identifier_str_mv |
1934-7375 10.17265/1934-7375/2015.06.002 1934-7383 |
| url |
https://hdl.handle.net/10495/42094 |
| dc.language.iso.spa.fl_str_mv |
eng |
| language |
eng |
| dc.relation.ispartofjournalabbrev.spa.fl_str_mv |
J. Chem. Chem. Eng. |
| dc.relation.citationendpage.spa.fl_str_mv |
402 |
| dc.relation.citationstartpage.spa.fl_str_mv |
375 |
| dc.relation.citationvolume.spa.fl_str_mv |
9 |
| dc.relation.ispartofjournal.spa.fl_str_mv |
Journal of Chemistry and Chemical Engineering |
| dc.rights.uri.*.fl_str_mv |
http://creativecommons.org/licenses/by-nc/2.5/co/ |
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https://creativecommons.org/licenses/by-nc/4.0/ |
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info:eu-repo/semantics/openAccess |
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http://creativecommons.org/licenses/by-nc/2.5/co/ https://creativecommons.org/licenses/by-nc/4.0/ http://purl.org/coar/access_right/c_abf2 |
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openAccess |
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28 páginas |
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application/pdf |
| dc.publisher.spa.fl_str_mv |
David Publishing Company |
| dc.publisher.place.spa.fl_str_mv |
Libertyville, Estados Unidos |
| institution |
Universidad de Antioquia |
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Mesa Castro, Carol VanessaBladon Fuentes, Gustavo AndrésMuñoz Herrera, Diana LorenaMuskus López, Carlos EnriqueFlórezAmaya, Andrés FelipeRobledo Restrepo, Sara MaríaOchoa Deossa, Rodrigo AlonsoVélez Bernal, Iván DaríoPrograma de Estudio y Control de Enfermedades Tropicales (PECET)2024-09-13T22:18:18Z2024-09-13T22:18:18Z20151934-7375https://hdl.handle.net/10495/4209410.17265/1934-7375/2015.06.0021934-7383ABSTRACT: The research on discovery and development of new treatments for cutaneous leishmaniasis has been declared as priority. Using bioinformatics approaches, this study aimed to identify antileishmanial activity in drugs that are currently used as anti-inflammatory andwound healing by such anti-Leishmania activity was validated by in vitro and in vivo assays. In silico analysis identified 153 compounds from which 87 were selected by data mining of DrugBank database, 22 and 44 were detected by PASS (www.way2drug.com/passonline) and BLAST (http://blast.ncbi.nlm.nih. gov/) alignment, respectively. The majority of identified drugs are used as skin protector, anti-acne, anti-ulcerative (wound healer) or anti-inflammatory and few of them had specific antileishmanial activity. The efficacy as antileishmanial was validated in vitro in 12/23 tested compounds and in all seven compounds that were evaluated in in vivo assays. Notably, this is the first report of antileishmanial activity for adapalene. In conclusion, bioinformatics tools not only can help to reduce time and cost of the drug discovery process but also may increase the chance that candidates identified in silico which have a validated antileishmanial activity by combining different biological properties.Colombia. Ministerio de Ciencia, Tecnología e Innovación - MinCienciasCOL001509928 páginasapplication/pdfengDavid Publishing CompanyLibertyville, Estados Unidoshttp://creativecommons.org/licenses/by-nc/2.5/co/https://creativecommons.org/licenses/by-nc/4.0/info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2In silico screening of potential drug with antileishmanial activity and validation of their activity by in vitro and in vivo studiesArtículo de investigaciónhttp://purl.org/coar/resource_type/c_2df8fbb1https://purl.org/redcol/resource_type/ARThttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionBiología ComputacionalComputational BiologyTécnicas In VitroIn Vitro TechniquesLeishmaniasis CutáneaLeishmaniasis, Cutaneoushttps://id.nlm.nih.gov/mesh/D019295https://id.nlm.nih.gov/mesh/D066298https://id.nlm.nih.gov/mesh/D016773J. Chem. Chem. 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