Rational drug design in photopharmacology

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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
Begeleider(s)/adviseur
  • Feringa, Ben L., Supervisor
  • Szymanski, Wiktor, Supervisor
Datum van toekenning3-mei-2022
Plaats van publicatie[Groningen]
Uitgever
Gedrukte ISBN's978-94-6421-741-4
DOI's
StatusPublished - 2022

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