Computational Study on the Photo-Induced Antibiotic Activity of an Azoquinolone with Promising Applications in Photopharmacology.

ABSTRACT: Azocompounds are among the most important group of molecular photoswitches due to their multiple applications in various scientific areas. We studied the thermal and photochemical reactions of an azocompound with photo-induced antibiotic properties using ab-initio calculations based on Kohn-Shan, Spin-Flip and time-dependent Density Functional Theory. Our primary goal is to understand the absorption spectra and isomerization pathways governing the molecule's light-controlled antibiotic activity. The nuclear ensemble approach was used for the most stable trans and cis isomers, and the absorption spectra were calculated and fitted to predict the cis/trans isomer ratios in the carboxylate form, using experimental measurements as a reference. We stablished th

SUBMITTER: Castro PJ 

PROVIDER: S-EPMC12392295 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature