Computational Characterization of Perezone, Isoperezone and their Sulfur-Derivatives: Anti-inflammatory Activity.

Using DFT and in silico methods a theoretical study, to verify the spectroscopically characterization, this in addition to determine the anti-inflammatory activity of a set of eight sulfur derivatives of perezone and isoperezone was performed. In this sense, conformational studies for the target sulfurs were carried out, in order to obtain the corresponding minimum energy structures. Also, the vibrational frequencies analysis, the magnitude of 1H NMR and 13C NMR spectra for perezone, isoperezone, and its sulfur-derivatives, obtained by the DFT/B3LYP/6-311%2b%2bG(d,p) method correlated satisfactorily with the experimental data. Moreover, the calculation of physicochemical properties, and the prediction of the anti-inflammatory activity, employing both PASS predictor and docking studies towards COX-2 for the target compounds, showed that Benzy perezone is a good candidate as a therapeutic agent; finally, the anti-inflammatory activity of Benzy perezone was evaluated in vivo, showing a similar naproxen activity. © 2019 Wiley-VCH Verlag GmbH %26 Co. KGaA, Weinheim

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