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