Computational Characterization of the DAD Photoisomerization: Functionalization, Protonation, and Solvation Effects.

ABSTRACT: Photoswitches are becoming increasingly popular in pharmacology due to the possibility of modifying their activity with light. Hence, it is crucial to understand the photophysics of these compounds to identify promising light-activated drugs. We focused our study on DAD, an azobenzene derivative that, according to a previous experimental investigation, can restore visual function in blind mice due to trans-cis photoisomerization upon light absorption. With the present computational study, we aim to characterize the absorption spectrum of DAD, and to understand its photoisomerization mechanism by means of conformational search analysis, quantum mechanical (QM) and hybrid QM/continuum calculations, and classical molecular dynamics simulations. Moreover, we explored the effect o

SUBMITTER: Lopez-Pacios L 

PROVIDER: S-EPMC11613546 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature