Photopharmacology of Ion Channels through the Light of the Computational Microscope.

ABSTRACT: The optical control and investigation of neuronal activity can be achieved and carried out with photoswitchable ligands. Such compounds are designed in a modular fashion, combining a known ligand of the target protein and a photochromic group, as well as an additional electrophilic group for tethered ligands. Such a design strategy can be optimized by including structural data. In addition to experimental structures, computational methods (such as homology modeling, molecular docking, molecular dynamics and enhanced sampling techniques) can provide structural insights to guide photoswitch design and to understand the observed light-regulated effects. This review discusses the application of such structure-based computational methods to photoswitchable ligands targeting voltage- and ligand-

SUBMITTER: Nin-Hill A 

PROVIDER: S-EPMC8584574 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature