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A Computational Method for the Binding Mode Prediction of COX-1 and COX-2 Inhibitors: Analyzing the Union of Coxibs, Oxicams, Propionic and Acetic Acids
| dc.rights.license | http://creativecommons.org/licenses/by/4.0 - Atribución | es_MX |
| dc.contributor.author | ESTEFANY BELLO VARGAS | es_MX |
| dc.contributor.author | JOSE MARIO ORDOÑEZ PALACIOS | es_MX |
| dc.coverage.spatial | MEX - México | es_MX |
| dc.date | 2023 | |
| dc.date.accessioned | 2023-12-06T15:24:29Z | |
| dc.date.available | 2023-12-06T15:24:29Z | |
| dc.identifier.issn | 1424-8247 | |
| dc.identifier.uri | http://riaa.uaem.mx/handle/20.500.12055/4266 | |
| dc.description | Among the biological targets extensively investigated to improve inflammation and chronic inflammatory conditions, cyclooxygenase enzymes (COXs) occupy a prominent position. The inhibition of these enzymes, essential for mitigating inflammatory processes, is chiefly achieved through Non-Steroidal Anti-Inflammatory Drugs (NSAIDs). In this work, we introduce a novel method—based on computational molecular docking—that could aid in the structure-based design of new compounds or the description of the anti-inflammatory activity of already-tested compounds. For this, we used eight crystal complexes (four COX-1 and COX-2 each), and each pair had a specific NSAID: Celecoxib, Meloxicam, Ibuprofen, and Indomethacin. This selection was based on the ligand selectivity towards COX-1 or COX-2 and their binding mode. An interaction profile of each NSAID was compiled to detect the residues that are key for their binding mode, highlighting the interaction made by the Me group. Furthermore, we rigorously validated our models based on structural accuracy (RMSD < 1) and (R2 > 70) using eight NSAIDs and thirteen compounds with IC50 values for each enzyme. Therefore, this model can be used for the binding mode prediction of small and structurally rigid compounds that work as COX inhibitors or the prediction of new compounds that are designed by means of a structure-based approach. | es_MX |
| dc.format | pdf - Adobe PDF | es_MX |
| dc.language | eng - Inglés | es_MX |
| dc.publisher | MDPI Open Access Journals | es_MX |
| dc.relation.ispartof | Pharmaceuticals | es_MX |
| dc.relation.ispartofseries | 12 | es_MX |
| dc.relation.haspart | 16 | es_MX |
| dc.relation.uri | https://www.mdpi.com/1424-8247/16/12/1688 | es_MX |
| dc.rights | openAccess - Acceso Abierto | es_MX |
| dc.subject | 2 - BIOLOGÍA Y QUÍMICA | es_MX |
| dc.subject.classification | anti-inflammatory, cyclooxygenase (COXs), molecular docking, NSAIDs, Celecoxib, Meloxicam, Ibuprofen, | es_MX |
| dc.subject.other | 23 - QUÍMICA | es_MX |
| dc.title | A Computational Method for the Binding Mode Prediction of COX-1 and COX-2 Inhibitors: Analyzing the Union of Coxibs, Oxicams, Propionic and Acetic Acids | es_MX |
| dc.type | article - Artículo | es_MX |
| uaem.unidad | Centro de Investigaciones Químicas (CIQ) - Instituto de Investigación en Ciencias Básicas y Aplicadas (IICBA) - Centro de Investigaciones Químicas (CIQ) - Instituto de Investigación en Ciencias Básicas y Aplicadas (IICBA) | es_MX |
| dc.type.publication | publishedVersion | es_MX |
| dc.audience | researchers - Investigadores | es_MX |
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Artículos publicados por investigadores de la UAEM en revistas de investigación, sean éstas de la UAEM o de otras instituciones nacionales o extranjeras.