Theoretical Study of Isoindolines to Identify them as Cyclooxygenase-1 and -2 Inhibitors by Docking Simulations
This work describes a theoretical study of two series ofisoindolines 1(a-h) and 2(a-h) as possible COX-1 and COX-2inhibitors by Docking method. Whereas, the same study was carriedout for isoindolilamides 3-5, which have shown anti-inflammatoryand analgesic effects, as well as ibuprofen 6 and dihydro...
| Autores: | , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2007 |
| País: | México |
| Institución: | Instituto Politécnico Nacional |
| Repositorio: | Redalyc-IPN |
| OAI Identifier: | oai:redalyc.org:47551209 |
| Acceso en línea: | https://www.redalyc.org/articulo.oa?id=47551209 |
| Access Level: | acceso abierto |
| Palabra clave: | Multidisciplinaria (Ciencias Naturales y Exactas) anti Docking analgesic amino acids Isoindolines |
| Sumario: | This work describes a theoretical study of two series ofisoindolines 1(a-h) and 2(a-h) as possible COX-1 and COX-2inhibitors by Docking method. Whereas, the same study was carriedout for isoindolilamides 3-5, which have shown anti-inflammatoryand analgesic effects, as well as ibuprofen 6 and dihydrodimethylbenzofuran7, which are well-known as excellent anti-inflammatory.Compounds 6 and 7 were used to identify the active sites on thesetwo enzymes and compared with those obtained from isoindolinesunder docking studies. The analysis of Docking results show thatcompounds 1(a-h) and 2(a-h) could inhibit both cyclooxygenases(COXs), due to the fact that they act in the same region as those takenas reference (3-7) make several interactions with the amino acidresidues that conform the active sites of both COXs. ΔG values wereobtained for all compounds, they are between 9.87 and 6.65(Kcal/mol, COX-1) and -10.96 and 6.28 (Kcal/mol, COX-2), beingCOX-1-1h and COX-2-1h complexes more stable. Therefore, Kd(��M) values were obtained, they are in the range of 0.06 and 13.5 inCOX-1 and finally the values between 0.01 and 24.7 in COX-2,where 1h shows more affinity to both COX-1 and COX-2. |
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