Photodecarbonylation of π-extended flavonol: mechanistic insights for PDT.

ABSTRACT: Photodynamic therapy (PDT) is a promising cancer treatment strategy, with efficacy strongly dependent on the photophysical properties and delivery of the photosensitizer. Photoactivatable carbon monoxide-releasing molecules (photoCORMs) represent a novel class of agents that enable controlled CO release, combining cytotoxic and regulatory effects in cancer cells. In this study, complementary theoretical methods were employed to elucidate the photodecarbonylation mechanism of Flavonol-1 (3-hydroxy-2-phenyl-4H-benzo[g]chromen-4-one), an organic photoCORM with potential as a dual-function photosensitizer. The DFT and TD-DFT/B3LYP/def2-TZVP approaches were benchmarked against reported photophysical data and applied to model reactions in both low- and high-dielectric environments.

SUBMITTER: Promma P 

PROVIDER: S-EPMC12661503 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature