Density Functional Theory-Guided Photo-Triggered Anticancer Activity of Curcumin-Based Zinc(II) Complexes

Comparative Study of Sonodynamic and Photoactivated Cancer Therapies with Re(I)-Tricarbonyl Complexes Comprising Phenanthroline Ligands

“…Figure a shows the structures of the Re­(I) carbonyl complexes investigated in this work. Re1 – Re3 were optimized in their singlet ground states (S 0 ), first excited singlet state (S 1 ), and in their triplet excited states (T 1 ) at the ωB97X-D/Def2-TZVP in DMSO. − As seen in Figure a, all complexes investigated are very similar in structure where Re­(I) is attached to 3 CO groups, 1 Cl, and one 1,10-phenanthroline substituted at 5-C. Figure S14 shows the optimized structures, and Figure S15 and Table S2 show the FMO plots and their energies. Figure a reveals that for Re1 and Re2 , the HOMO is localized over the Re, CO, and Cl, whereas the LUMO is predominantly located on the phen ligand.…”

“…The SOMO plots (Figure S21) suggested an 3 MLCT character for Re1 and Re2 and mixed 3 MLCT– 3 LLCT in Re3 , consistent with singlet ground states. Moreover, the energy difference Δ E ST values obtained for Re1 – Re3 range between 2 and 2.5 eV (Table S6), and these values significantly exceeded the minimum energy required, 0.98 eV to transform 3 O 2 into 1 O 2 (Figure d) …”

“…Moreover, the energy difference ΔE ST values obtained for Re1−Re3 range between 2 and 2.5 eV (Table S6), and these values significantly exceeded the minimum energy required, 0.98 eV to transform 3 O 2 into 1 O 2 (Figure 3d). 45 Intracellular Uptake and Cytotoxicity Assay. Adequate intracellular uptake for any cancer therapeutic is essential for in vitro and in vivo anticancer activities.…”