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. 1985 Jan;74(1):47-9.
doi: 10.1002/jps.2600740113.

Conformational analysis of some alpha-phenylpropionic acids with anti-inflammatory activity

Y G Smeyers, S Cuéllare-Rodriguez, E Galvez-Ruano, M S Arias-Pérez

Conformational analysis of some alpha-phenylpropionic acids with anti-inflammatory activity

Y G Smeyers et al. J Pharm Sci. 1985 Jan.

Abstract

CNDO/2 quantum mechanical conformational calculations, as well as 13C and 1H NMR measurements, have been carried out for the propionic acid residues of 2-(p-isobutylphenyl)propionic acid (ibuprofen) and 2-methyl-2-(p-isobutylphenyl)propionic acid. A relationship between the conformational angle of the propionic acid residue and the anti-inflammatory activity appears to exist. The more open the Ph--C alpha--COOH dihedral angle, the larger the anti-inflammatory activity.

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