Theoretical Study of Isoindolines to Identify them as Cyclooxygenase-1 and -2 Inhibitors by Docking Simulations
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| Format: | Artículo científico |
| Language: | en |
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Sociedad Química de México
2007
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| author | José Correa-Basurto |
| author_facet | José Correa-Basurto |
| contents | Theoretical Study of Isoindolines to Identify them as Cyclooxygenase-1 and -2 Inhibitors by Docking Simulations José Correa-Basurto Karla S. Alavés Carbajal Evelyn T. J. Sánchez Escalante José Trujillo Ferrara Teresa Mancilla Multidisciplinaria (Ciencias Naturales y Exactas) anti Docking analgesic amino acids Isoindolines 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. 2007 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47551209 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.2 Vol.51 |
| format | Artículo científico |
| id | redalyc_47551209 |
| institution | Redalyc |
| language | en |
| publishDate | 2007 |
| publisher | Sociedad Química de México |
| spellingShingle | Theoretical Study of Isoindolines to Identify them as Cyclooxygenase-1 and -2 Inhibitors by Docking Simulations José Correa-Basurto Multidisciplinaria (Ciencias Naturales y Exactas) anti Docking analgesic amino acids Isoindolines Theoretical Study of Isoindolines to Identify them as Cyclooxygenase-1 and -2 Inhibitors by Docking Simulations José Correa-Basurto Karla S. Alavés Carbajal Evelyn T. J. Sánchez Escalante José Trujillo Ferrara Teresa Mancilla Multidisciplinaria (Ciencias Naturales y Exactas) anti Docking analgesic amino acids Isoindolines 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. 2007 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47551209 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.2 Vol.51 |
| title | Theoretical Study of Isoindolines to Identify them as Cyclooxygenase-1 and -2 Inhibitors by Docking Simulations |
| topic | Multidisciplinaria (Ciencias Naturales y Exactas) anti Docking analgesic amino acids Isoindolines |
| url | https://www.redalyc.org/articulo.oa?id=47551209 |