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Here we present a computational investigation of the excited state dynamicsof 5 different active medical substances (aspirin, ibuprofen, carprofen,suprofen, indomethacin) which belong to the family of nonsteroidalanti-inflammatory drugs (NSAIDs). The nonadiabatic dynamics simulations wereperformed using the surface hopping method, with electronic energies andcouplings evaluated on the fly in a semiempirical framework. For aspirin, thesolvent decay dynamics was also considered by inserting it in a cluster ofwater molecules, following a QM/MM scheme. A quite diverse behavior wasobserved for the systems considered, going from fast deactivation to the groundstate (aspirin and ibuprofen), to ultrafast intersystem crossing to the tripletmanifold (carprofen and suprofen), or to the generation of long lived S1 states(indomethacin). To our knowledge, this is the first computational study of thephotodynamics of these NSAIDs.

Excited state dynamics of some nonsteroidal anti-inflammatory drugs: a surface-hopping investigation