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Ab initio, quantum chemical methods are being used to analyze and interpret structure-activity relationships in nonsteroidal anti-inflammatory drugs. The biological data for this study derive from full dose-response curves of the inhibitory potency of phenols, salicylates, and benzoates on prostaglandin production in mouse macrophages. To date, about 80 compounds have been assayed and from this group a sample of 30 has been selected for calculation. The results show a correlation between the potency of the active compounds and the orbital energy of the highest occupied molecular orbital (HOMO) with a correlation coefficient of r approximately 0.8. These results indicate that potency increases with decreasing binding strength of the pi-HOMO electrons, suggesting that charge transfer may be important for interaction with specific or nonspecific binding sites.
E L Mehler, and
J Habicht, and
K Brune
September 1975,
Biochemical pharmacology,
E L Mehler, and
J Habicht, and
K Brune
October 2007,
Nihon rinsho. Japanese journal of clinical medicine,
E L Mehler, and
J Habicht, and
K Brune
April 1992,
Clinics in podiatric medicine and surgery,
E L Mehler, and
J Habicht, and
K Brune
May 1990,
Clinics in geriatric medicine,
E L Mehler, and
J Habicht, and
K Brune
January 1982,
Pharmacology,
E L Mehler, and
J Habicht, and
K Brune
October 1999,
Nihon Naika Gakkai zasshi. The Journal of the Japanese Society of Internal Medicine,
E L Mehler, and
J Habicht, and
K Brune
December 1976,
American family physician,
E L Mehler, and
J Habicht, and
K Brune
December 1993,
The Veterinary clinics of North America. Equine practice,
E L Mehler, and
J Habicht, and
K Brune
October 1971,
Rational drug therapy,
E L Mehler, and
J Habicht, and
K Brune
September 1979,
Minnesota medicine,
