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Journal of Pharmacology and Toxicology

Year: 2006  |  Volume: 1  |  Issue: 5  |  Page No.: 456 - 463

Molecular Modelling Analysis of the Metabolism of Ibuprofen

Fazlul Huq


Molecular modelling analyses based on molecular mechanics, semi-empirical (PM3) and DFT (at B3LYP/6-31G* level) calculations show that there are both electron-rich and electron-deficient regions on the molecular surfaces of IBF and its metabolites so that they can be subject to both electrophilic and nucleophilic attacks. The latter attack means that they can react with cellular glutathione, thus causing glutathione depletion and hence oxidative stress, and can also cause oxidation of nucleobases in DNA and thus DNA damage. However, the large LUMO-HOMO energy differences observed for IBF and all its metabolites may mean that the rates of such adverse reactions may be low.

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