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—Cα—COOH dihedral angle, the larger the anti-inflammatory activity.
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