Photoelectron spectroscopy of non-steroidal anti-inflammatory drugs

• HeI photoelectron spectroscopy of non-steroidal anti inflammatory drugs.
• Correlation between orbital energies and biological activity.
• Electronic structure is only one factor determining biological activity.

The electronic structures of eight non-steroidal anti-inflammatory drugs (NSAIDs) had been studied by UV photoelectron spectroscopy (UPS) and high-level Green’s function (GF) calculations. Our UPS data show that the electronic structure influences the measured biological activity of NSAID, but that it is not the dominating factor. The role of electronic structure needs to be considered in conjunction with other factors like steric properties of the COX active site and orientation of relevant residues in the same site.

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