Structure of benoxaprofen, 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propionic acid

Drew, M. G. B.; Leslie, Pauline

doi:10.1107/s0108270186096877

Cited by 3 publications

References 6 publications

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Theoretical studies on nonsteroidal anti inflammatory drugs. Benoxaprofen, chlorpromazine, and piroxicam

Alencastro¹,

Neto

1995

Int. J. Quantum Chem.

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=We report quantum chemical semi-empirical calculations of the geometries and the electronic structures (at AM^ and INW/S levels) of three nonsteroidal antiinflammatory drugs (NSAIDS), namely, benoxaprofen, chlorpromazine and piroxicam, and a piroxicam metabolite, that have undesirable phototoxic effects. Our calculated electronic spectra in gas phase and in water fit reasonably well the observed spectral data. The wavelength of the absorption maxima are not significantly affected by changing from gas phase to water (at the SCRF level). We were able to assign the observed bands to the calculated transitions. We found also that the spectrum of the piroxicam metabolite actually responsible for the phototoxicity cannot be understood on the sole basis of one of the tautomers. We hope that these finding will be useful for the understanding of the photochemical events that lead ultimately to the biological effects.Sons, Inc. 0 1995 John Wiley & its aims and becomes by itself a serious danger to the organism. Causes of inflammation are of three types: invasive microorganisms, viruses or eukaryotic parasites; release of toxins; and action of substances released from cells following injury by biological, chemical, or physical, either mechanical or through radiation, factors. (The interested reader will find a very comprehensive account of the efficaceous way of dealing with threatening emergency situations. Sometimes, however, it surpasses

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