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Journal of the Mexican Chemical Society

Print version ISSN 1870-249X


MANCILLA, Teresa et al. Theoretical Study of Isoindolines to Identify them as Cyclooxygenase-1 and -2 Inhibitors by Docking Simulations. J. Mex. Chem. Soc [online]. 2007, vol.51, n.2, pp.96-102. ISSN 1870-249X.

This work describes a theoretical study of two series of isoindolines 1(a-h) and 2(a-h) as possible COX-1 and COX-2 inhibitors by Docking method. Whereas, the same study was carried out for isoindolilamides 3-5, which have shown anti-inflammatory and analgesic effects, as well as ibuprofen 6 and dihydrodimethylbenzofuran 7, which are well-known as excellent anti-inflammatory. Compounds 6 and 7 were used to identify the active sites on these two enzymes and compared with those obtained from isoindolines under docking studies. The analysis of Docking results show that compounds 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 taken as reference (3-7) make several interactions with the amino acid residues that conform the active sites of both COXs. ΔG values were obtained 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), being COX-1-1h and COX-2-1h complexes more stable. Therefore, Kd (μM) values were obtained, they are in the range of 0.06 and 13.5 in COX-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.

Keywords : Isoindolines; Docking; cyclooxygenase; anti-inflammatory; analgesic; amino acids.

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