Molecular orbital theory applied to the study of nonsteroidal anti-inflammatory drug efficiency
| Autor: | Francesca Maglia, René V. Bensasson, M Rougee, Fabrice Bailly, Vincent Zoete |
|---|---|
| Rok vydání: | 1999 |
| Předmět: |
medicine.drug_class
Stereochemistry Benoxaprofen In Vitro Techniques Piroxicam Biochemistry Anti-inflammatory Mice Structure-Activity Relationship Physiology (medical) medicine Animals Bacteriophages Cyclooxygenase Inhibitors Sulindac Aspirin Sheep biology Chemistry Macrophages Anti-Inflammatory Agents Non-Steroidal Free Radical Scavengers Benzoates Models Chemical biology.protein Quantum Theory Thermodynamics Cyclooxygenase Bacterial virus medicine.drug |
| Zdroj: | Free Radical Biology and Medicine. 26:1261-1266 |
| ISSN: | 0891-5849 |
| DOI: | 10.1016/s0891-5849(98)00324-4 |
| Popis: | Using a simple quantum mechanical method, we calculated the energy of the highest-occupied molecular orbital (E(HOMO)) of three groups of anti-inflammatory compounds, and we have found correlations between E(HOMO) of these molecules and experimental data previously reported on (1) inhibition of sheep-vesicular-gland prostaglandin cyclooxygenase by phenolic compounds, (2) inhibition of prostaglandin cyclooxygenase in mouse macrophages by salicylates, benzoates and phenols, and (3) peroxyl-radical scavenging and radioprotection of a bacterial virus by NSAID drugs, including metiazinic acid, sulindac, D-penicillamine, piroxicam, indomethacin, benoxaprofen, and aspirin. Our correlations using a systematic evaluation of the HOMO energies can be of predictive value in the search for new anti-inflammatory drugs as well as for new radioprotectors. |
| Databáze: | OpenAIRE |
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