In Silico Study of FDA-Approved Drugs on Leishmania infantum CYP51, a Drug Repositioning Approach in Visceral Leishmaniasis

Autores
Guarimata, Juan Diego; Lavecchia, Martín José
Año de publicación
2024
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The main priority in leishmaniasis-endemic countries is to find safer and more accessible treatments for this neglected disease. In this study, we focus on a drug repositioning strategy using molecular docking. New molecular entities (NMEs) approved by the FDA from 2019 to the present were analyzed. The therapeutic target was the sterol 14-alpha demethylase from Leishmania infantum. Of the 125 NMEs tested, 16 demonstrated greater affinity in virtual screening than the co-crystallized inhibitor (fluconazole). This approach offers a promising method for identifying new uses for existing drugs and provides a rapid way to discover safer treatments for leishmaniasis.
Centro de Química Inorgánica
Materia
Química
leishmaniasis
drug repositioning
molecular docking
Leishmania infantum
FDA approved drugs
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/185275
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/185275
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling In Silico Study of FDA-Approved Drugs on Leishmania infantum CYP51, a Drug Repositioning Approach in Visceral LeishmaniasisGuarimata, Juan DiegoLavecchia, Martín JoséQuímicaleishmaniasisdrug repositioningmolecular dockingLeishmania infantumFDA approved drugsThe main priority in leishmaniasis-endemic countries is to find safer and more accessible treatments for this neglected disease. In this study, we focus on a drug repositioning strategy using molecular docking. New molecular entities (NMEs) approved by the FDA from 2019 to the present were analyzed. The therapeutic target was the sterol 14-alpha demethylase from Leishmania infantum. Of the 125 NMEs tested, 16 demonstrated greater affinity in virtual screening than the co-crystallized inhibitor (fluconazole). This approach offers a promising method for identifying new uses for existing drugs and provides a rapid way to discover safer treatments for leishmaniasis.Centro de Química Inorgánica2024-11-14info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/185275enginfo:eu-repo/semantics/altIdentifier/issn/2673-4583info:eu-repo/semantics/altIdentifier/doi/10.3390/ecsoc-28-20201info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/Creative Commons Attribution 4.0 International (CC BY 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-15T11:42:36Zoai:sedici.unlp.edu.ar:10915/185275Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-15 11:42:36.74SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv In Silico Study of FDA-Approved Drugs on Leishmania infantum CYP51, a Drug Repositioning Approach in Visceral Leishmaniasis
title In Silico Study of FDA-Approved Drugs on Leishmania infantum CYP51, a Drug Repositioning Approach in Visceral Leishmaniasis
spellingShingle In Silico Study of FDA-Approved Drugs on Leishmania infantum CYP51, a Drug Repositioning Approach in Visceral Leishmaniasis
Guarimata, Juan Diego
Química
leishmaniasis
drug repositioning
molecular docking
Leishmania infantum
FDA approved drugs
title_short In Silico Study of FDA-Approved Drugs on Leishmania infantum CYP51, a Drug Repositioning Approach in Visceral Leishmaniasis
title_full In Silico Study of FDA-Approved Drugs on Leishmania infantum CYP51, a Drug Repositioning Approach in Visceral Leishmaniasis
title_fullStr In Silico Study of FDA-Approved Drugs on Leishmania infantum CYP51, a Drug Repositioning Approach in Visceral Leishmaniasis
title_full_unstemmed In Silico Study of FDA-Approved Drugs on Leishmania infantum CYP51, a Drug Repositioning Approach in Visceral Leishmaniasis
title_sort In Silico Study of FDA-Approved Drugs on Leishmania infantum CYP51, a Drug Repositioning Approach in Visceral Leishmaniasis
dc.creator.none.fl_str_mv Guarimata, Juan Diego
Lavecchia, Martín José
author Guarimata, Juan Diego
author_facet Guarimata, Juan Diego
Lavecchia, Martín José
author_role author
author2 Lavecchia, Martín José
author2_role author
dc.subject.none.fl_str_mv Química
leishmaniasis
drug repositioning
molecular docking
Leishmania infantum
FDA approved drugs
topic Química
leishmaniasis
drug repositioning
molecular docking
Leishmania infantum
FDA approved drugs
dc.description.none.fl_txt_mv The main priority in leishmaniasis-endemic countries is to find safer and more accessible treatments for this neglected disease. In this study, we focus on a drug repositioning strategy using molecular docking. New molecular entities (NMEs) approved by the FDA from 2019 to the present were analyzed. The therapeutic target was the sterol 14-alpha demethylase from Leishmania infantum. Of the 125 NMEs tested, 16 demonstrated greater affinity in virtual screening than the co-crystallized inhibitor (fluconazole). This approach offers a promising method for identifying new uses for existing drugs and provides a rapid way to discover safer treatments for leishmaniasis.
Centro de Química Inorgánica
description The main priority in leishmaniasis-endemic countries is to find safer and more accessible treatments for this neglected disease. In this study, we focus on a drug repositioning strategy using molecular docking. New molecular entities (NMEs) approved by the FDA from 2019 to the present were analyzed. The therapeutic target was the sterol 14-alpha demethylase from Leishmania infantum. Of the 125 NMEs tested, 16 demonstrated greater affinity in virtual screening than the co-crystallized inhibitor (fluconazole). This approach offers a promising method for identifying new uses for existing drugs and provides a rapid way to discover safer treatments for leishmaniasis.
publishDate 2024
dc.date.none.fl_str_mv 2024-11-14
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/185275
url http://sedici.unlp.edu.ar/handle/10915/185275
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/2673-4583
info:eu-repo/semantics/altIdentifier/doi/10.3390/ecsoc-28-20201
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 13.22299

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