Molecular orbital theory applied to the study of nonsteroidal anti-inflammatory drug efficiency.

Détails

ID Serval
serval:BIB_9784B5235E1C
Type
Article: article d'un périodique ou d'un magazine.
Collection
Publications
Titre
Molecular orbital theory applied to the study of nonsteroidal anti-inflammatory drug efficiency.
Périodique
Free radical biology & medicine
Auteur⸱e⸱s
Zoete V., Bailly F., Maglia F., Rougée M., Bensasson R.V.
ISSN
0891-5849 (Print)
ISSN-L
0891-5849
Statut éditorial
Publié
Date de publication
05/1999
Peer-reviewed
Oui
Volume
26
Numéro
9-10
Pages
1261-1266
Langue
anglais
Notes
Publication types: Journal Article
Publication Status: ppublish
Résumé
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.
Mots-clé
Animals, Anti-Inflammatory Agents, Non-Steroidal/chemistry, Anti-Inflammatory Agents, Non-Steroidal/pharmacology, Bacteriophages/drug effects, Bacteriophages/radiation effects, Cyclooxygenase Inhibitors/chemistry, Cyclooxygenase Inhibitors/pharmacology, Free Radical Scavengers/chemistry, Free Radical Scavengers/pharmacology, In Vitro Techniques, Macrophages/drug effects, Macrophages/enzymology, Mice, Models, Chemical, Quantum Theory, Sheep, Structure-Activity Relationship, Thermodynamics
Pubmed
Web of science
Création de la notice
22/01/2019 11:20
Dernière modification de la notice
20/08/2019 15:59
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