Rational drug design in photopharmacology

Piermichele Kobauri


629 Downloads (Pure)


Photopharmacology uses light to regulate the biological activity of drugs. This precise control is obtained through the incorporation of molecular photoswitches into bioactive molecules. A major challenge for photopharmacology is the rational design of photoswitchable drugs that show light-induced activation. Computer-aided drug design is an attractive approach toward more effective, targeted design.
This thesis describes the application and evaluation of rational drug design methods for predicting and interpreting the light-dependent activity of photopharmacogical agents. A wide range of informed, computer-aided design strategies was applied to the development of light-controlled tools, spanning from antibiotics to chemotherapeutics. The employed computational methods included docking and MD simulations for structure-based design, database searches to investigate molecular geometries, DFT calculations to study electronic properties. Future efforts in rational photopharmacology will need a combination of different methodologies and approaches to shed more light on the optical control of bioactive compounds.
Originele taal-2English
KwalificatieDoctor of Philosophy
Toekennende instantie
  • Rijksuniversiteit Groningen
  • Feringa, Ben L., Supervisor
  • Szymanski, Wiktor, Supervisor
Datum van toekenning3-mei-2022
Plaats van publicatie[Groningen]
Gedrukte ISBN's978-94-6421-741-4
StatusPublished - 2022

Citeer dit