QSAR and molecular docking modelling of anti-leishmanial activities of organic selenium and tellurium compounds
Leishmaniasis affects mainly rural areas and the poorest people in the world. A computational study of the antileishmanial activity of organic selenium and tellurium compounds was performed. The 3D structures of the compounds were optimized at the wb97xd/lanl2dz level and used in the quantitative st...
- Autores:
-
Cabrera, Nicolas
Mora, Jose R
Márquez, E.
Flores-Morales, Virginia
Calle, L.
Cortés, E.
- Tipo de recurso:
- http://purl.org/coar/resource_type/c_816b
- Fecha de publicación:
- 2020
- Institución:
- Corporación Universidad de la Costa
- Repositorio:
- REDICUC - Repositorio CUC
- Idioma:
- eng
- OAI Identifier:
- oai:repositorio.cuc.edu.co:11323/7618
- Acceso en línea:
- https://hdl.handle.net/11323/7618
https://doi.org/10.1080/1062936X.2020.1848914
https://repositorio.cuc.edu.co/
- Palabra clave:
- Leishmaniasis
QSAR
Docking analysis
Protozoan parasites
Organic selenium compounds
- Rights
- openAccess
- License
- CC0 1.0 Universal
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oai_identifier_str |
oai:repositorio.cuc.edu.co:11323/7618 |
network_acronym_str |
RCUC2 |
network_name_str |
REDICUC - Repositorio CUC |
repository_id_str |
|
dc.title.spa.fl_str_mv |
QSAR and molecular docking modelling of anti-leishmanial activities of organic selenium and tellurium compounds |
title |
QSAR and molecular docking modelling of anti-leishmanial activities of organic selenium and tellurium compounds |
spellingShingle |
QSAR and molecular docking modelling of anti-leishmanial activities of organic selenium and tellurium compounds Leishmaniasis QSAR Docking analysis Protozoan parasites Organic selenium compounds |
title_short |
QSAR and molecular docking modelling of anti-leishmanial activities of organic selenium and tellurium compounds |
title_full |
QSAR and molecular docking modelling of anti-leishmanial activities of organic selenium and tellurium compounds |
title_fullStr |
QSAR and molecular docking modelling of anti-leishmanial activities of organic selenium and tellurium compounds |
title_full_unstemmed |
QSAR and molecular docking modelling of anti-leishmanial activities of organic selenium and tellurium compounds |
title_sort |
QSAR and molecular docking modelling of anti-leishmanial activities of organic selenium and tellurium compounds |
dc.creator.fl_str_mv |
Cabrera, Nicolas Mora, Jose R Márquez, E. Flores-Morales, Virginia Calle, L. Cortés, E. |
dc.contributor.author.spa.fl_str_mv |
Cabrera, Nicolas Mora, Jose R Márquez, E. Flores-Morales, Virginia Calle, L. Cortés, E. |
dc.subject.spa.fl_str_mv |
Leishmaniasis QSAR Docking analysis Protozoan parasites Organic selenium compounds |
topic |
Leishmaniasis QSAR Docking analysis Protozoan parasites Organic selenium compounds |
description |
Leishmaniasis affects mainly rural areas and the poorest people in the world. A computational study of the antileishmanial activity of organic selenium and tellurium compounds was performed. The 3D structures of the compounds were optimized at the wb97xd/lanl2dz level and used in the quantitative structure-activity relationship (QSAR) analysis. The antileishmanial activity was measured by L. donovani β carbonic anhydrase inhibition (Ki) and the half-maximal inhibitory concentration (IC50) against L. infantum amastigotes. The dataset was divided into training (75%) and test sets (25%) by using a k-means clustering algorithm. For pKi prediction, model M3 with seven 3D topographic descriptors was characterized by the following statistical parameters: r 2 = 0.879, Q 2 LOO = 0.822, and Q 2 ext = 0.840. For pIC50 prediction, model M12 with six attributes was characterized by the following statistical parameters: r 2 = 0.907, Q 2 LOO = 0.824, and Q 2 ext = 0.795. Both models met all the requirements of Tropsha´s test, which implies predictions of pIC50 and pKi activities with high accuracy. Concomitantly, favourable interactions of the sulphonamide group with the Zn atom in the protein were revealed by the docking analysis. |
publishDate |
2020 |
dc.date.accessioned.none.fl_str_mv |
2020-12-21T19:11:21Z |
dc.date.available.none.fl_str_mv |
2020-12-21T19:11:21Z |
dc.date.issued.none.fl_str_mv |
2020-11-26 |
dc.date.embargoEnd.none.fl_str_mv |
2021-11-30 |
dc.type.spa.fl_str_mv |
Pre-Publicación |
dc.type.coar.spa.fl_str_mv |
http://purl.org/coar/resource_type/c_816b |
dc.type.content.spa.fl_str_mv |
Text |
dc.type.driver.spa.fl_str_mv |
info:eu-repo/semantics/preprint |
dc.type.redcol.spa.fl_str_mv |
http://purl.org/redcol/resource_type/ARTOTR |
dc.type.version.spa.fl_str_mv |
info:eu-repo/semantics/acceptedVersion |
format |
http://purl.org/coar/resource_type/c_816b |
status_str |
acceptedVersion |
dc.identifier.issn.spa.fl_str_mv |
1029-046X 1062-936X |
dc.identifier.uri.spa.fl_str_mv |
https://hdl.handle.net/11323/7618 |
dc.identifier.doi.spa.fl_str_mv |
https://doi.org/10.1080/1062936X.2020.1848914 |
dc.identifier.instname.spa.fl_str_mv |
Corporación Universidad de la Costa |
dc.identifier.reponame.spa.fl_str_mv |
REDICUC - Repositorio CUC |
dc.identifier.repourl.spa.fl_str_mv |
https://repositorio.cuc.edu.co/ |
identifier_str_mv |
1029-046X 1062-936X Corporación Universidad de la Costa REDICUC - Repositorio CUC |
url |
https://hdl.handle.net/11323/7618 https://doi.org/10.1080/1062936X.2020.1848914 https://repositorio.cuc.edu.co/ |
dc.language.iso.none.fl_str_mv |
eng |
language |
eng |
dc.rights.spa.fl_str_mv |
CC0 1.0 Universal |
dc.rights.uri.spa.fl_str_mv |
http://creativecommons.org/publicdomain/zero/1.0/ |
dc.rights.accessrights.spa.fl_str_mv |
info:eu-repo/semantics/openAccess |
dc.rights.coar.spa.fl_str_mv |
http://purl.org/coar/access_right/c_abf2 |
rights_invalid_str_mv |
CC0 1.0 Universal http://creativecommons.org/publicdomain/zero/1.0/ http://purl.org/coar/access_right/c_abf2 |
eu_rights_str_mv |
openAccess |
dc.format.mimetype.spa.fl_str_mv |
application/pdf |
dc.publisher.spa.fl_str_mv |
Corporación Universidad de la Costa |
dc.source.spa.fl_str_mv |
SAR and QSAR in Environmental Research |
institution |
Corporación Universidad de la Costa |
dc.source.url.spa.fl_str_mv |
https://www.tandfonline.com/doi/abs/10.1080/1062936X.2020.1848914 |
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Cabrera, NicolasMora, Jose RMárquez, E.Flores-Morales, VirginiaCalle, L.Cortés, E.2020-12-21T19:11:21Z2020-12-21T19:11:21Z2020-11-262021-11-301029-046X1062-936Xhttps://hdl.handle.net/11323/7618https://doi.org/10.1080/1062936X.2020.1848914Corporación Universidad de la CostaREDICUC - Repositorio CUChttps://repositorio.cuc.edu.co/Leishmaniasis affects mainly rural areas and the poorest people in the world. A computational study of the antileishmanial activity of organic selenium and tellurium compounds was performed. The 3D structures of the compounds were optimized at the wb97xd/lanl2dz level and used in the quantitative structure-activity relationship (QSAR) analysis. The antileishmanial activity was measured by L. donovani β carbonic anhydrase inhibition (Ki) and the half-maximal inhibitory concentration (IC50) against L. infantum amastigotes. The dataset was divided into training (75%) and test sets (25%) by using a k-means clustering algorithm. For pKi prediction, model M3 with seven 3D topographic descriptors was characterized by the following statistical parameters: r 2 = 0.879, Q 2 LOO = 0.822, and Q 2 ext = 0.840. For pIC50 prediction, model M12 with six attributes was characterized by the following statistical parameters: r 2 = 0.907, Q 2 LOO = 0.824, and Q 2 ext = 0.795. Both models met all the requirements of Tropsha´s test, which implies predictions of pIC50 and pKi activities with high accuracy. Concomitantly, favourable interactions of the sulphonamide group with the Zn atom in the protein were revealed by the docking analysis.Cabrera, Nicolas-will be generated-orcid-0000-0002-9678-6823-600Mora, Jose R-will be generated-orcid-0000-0001-6128-9504-600Márquez, E.Flores-Morales, Virginia-will be generated-orcid-0000-0003-4540-1011-600Calle, L.Cortés, E.application/pdfengCorporación Universidad de la CostaCC0 1.0 Universalhttp://creativecommons.org/publicdomain/zero/1.0/info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2SAR and QSAR in Environmental Researchhttps://www.tandfonline.com/doi/abs/10.1080/1062936X.2020.1848914LeishmaniasisQSARDocking analysisProtozoan parasitesOrganic selenium compoundsQSAR and molecular docking modelling of anti-leishmanial activities of organic selenium and tellurium 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