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http://hdl.handle.net/10637/13588
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DC Field | Value | Language |
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dc.contributor.other | Producción Científica UCH 2021 | - |
dc.contributor.other | UCH. Departamento de Matemáticas, Física y Ciencias Tecnológicas | - |
dc.contributor.other | UCH. ESI International Chair@CEU-UCH | - |
dc.contributor.other | UCH. Departamento de Producción y Sanidad Animal, Salud Pública Veterinaria y Ciencia y Tecnología de los Alimentos | - |
dc.creator | Pérez Moraga, Raúl | - |
dc.creator | Forés Martos, Jaume | - |
dc.creator | Suay García, Beatriz | - |
dc.creator | Duval, Jean Louis | - |
dc.creator | Falcó Montesinos, Antonio | - |
dc.creator | Climent Bataller, Joan | - |
dc.date | 2021 | - |
dc.date.accessioned | 2022-04-01T04:00:24Z | - |
dc.date.available | 2022-04-01T04:00:24Z | - |
dc.date.issued | 2021-04-02 | - |
dc.identifier.citation | Pérez-Moraga, R., Forés-Martos, J., Suay-García, B., Duval, J. L., Falcó, A. & Climent, J. (2021). A COVID-19 drug repurposing strategy through quantitative homological similarities using a topological data analysis-based framework. Pharmaceutics, vol. 13, i. 4 (02 apr.), art. 488. DOI: https://doi.org/10.3390/pharmaceutics13040488 | - |
dc.identifier.issn | 1999-4923 (Electrónico) | - |
dc.identifier.uri | http://hdl.handle.net/10637/13588 | - |
dc.description | Este artículo se encuentra disponible en la siguiente URL: https://www.mdpi.com/1999-4923/13/4/488 | - |
dc.description | Este artículo de investigación pertenece al número especial "In Silico Strategies for Prospective Drug Repositionings". | - |
dc.description.abstract | Since its emergence in March 2020, the SARS-CoV-2 global pandemic has produced more than 116 million cases and 2.5 million deaths worldwide. Despite the enormous efforts carried out by the scientific community, no effective treatments have been developed to date. We applied a novel computational pipeline aimed to accelerate the process of identifying drug repurposing candidates which allows us to compare three-dimensional protein structures. Its use in conjunction with two in silico validation strategies (molecular docking and transcriptomic analyses) allowed us to identify a set of potential drug repurposing candidates targeting three viral proteins (3CL viral protease, NSP15 endoribonuclease, and NSP12 RNA-dependent RNA polymerase), which included rutin, dexamethasone, and vemurafenib. This is the first time that a topological data analysis (TDA)-based strategy has been used to compare a massive number of protein structures with the final objective of performing drug repurposing to treat SARS-CoV-2 infection. | - |
dc.format | application/pdf | - |
dc.language.iso | en | - |
dc.language.iso | es | - |
dc.publisher | MDPI | - |
dc.relation | Este artículo de investigación ha sido financiado parcialmente por los FONDOS SUPERA COVID-19, 2020-2021 y Fundación BBVA a equipos de investigación científica SARS-CoV-2 y COVID-19, IA4COVID19 2020-2022. | - |
dc.relation.ispartof | Pharmaceutics, vol. 13, n. 4 (02 apr. 2021) | - |
dc.rights | http://creativecommons.org/licenses/by/4.0/deed.es | - |
dc.subject | SARS-CoV-2 (Virus) - Farmacoterapia. | - |
dc.subject | Medicamentos - Reciclado. | - |
dc.subject | COVID-19 - Farmacoterapia. | - |
dc.subject | COVID-19 (Disease) - Chemotherapy. | - |
dc.subject | Homology theory. | - |
dc.subject | Topology in pharmacology. | - |
dc.subject | Topología en farmacología. | - |
dc.subject | SARS-CoV-2 (Virus) - Chemotherapy. | - |
dc.subject | Homología, Teoría de. | - |
dc.subject | Drugs - Recycling. | - |
dc.title | A COVID-19 drug repurposing strategy through quantitative homological similarities using a topological data analysis-based framework | - |
dc.type | Artículo | - |
dc.identifier.doi | https://doi.org/10.3390/pharmaceutics13040488 | - |
dc.centro | Universidad Cardenal Herrera-CEU | - |
Appears in Collections: | Dpto. Matemáticas, Física y Ciencias Tecnológicas |
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