Octahedral
molybdenum cluster complexes have recently come forth as pertinent
singlet oxygen photosensitizers towards
biological applications. Still, their phototoxic efficiency in the absence of nanocarriers remains limited due to their poor cellular uptake. Here, two cationic octahedral
molybdenum cluster complexes, bearing carboxylate
ligands with
triphenylphosphonium (1) or N-methyl pyridinium (2) mitochondria-targeting terminal functions, have been designed and synthesized. Their photophysical properties in water and in vitro
biological activity were investigated in the context of
blue-light photodynamic therapy of
cancer and photoinactivation of bacteria. Upon blue light irradiation, complex 1 displays red luminescence with a quantum yield of 0.24 in water, whereas complex 2 is much less emissive (ΦL < 0.01). Nevertheless, both complexes efficiently produce
singlet oxygen, O2(1Δg). Complex 1 is rapidly internalized into HeLa cells and accumulated in mitochondria, followed by relocation to lysosomes and clearance at longer times. In contrast, the more hydrophilic 2 is not internalized into HeLa cells, highlighting the effect of the apical
ligands on the uptake properties. The treatment with 1 results in an intensive phototoxic effect under 460 nm irradiation (IC50 = 0.10 ± 0.02 μM), which exceeds by far those previously reported for octahedral cluster-based molecular
photosensitizers. The ratio between
phototoxicity and dark toxicity is approximately 50 and evidences a therapeutic window for the application of 1 in
blue-light photodynamic therapy. Complex 1 also enters and efficiently photoinactivates Gram-positive bacteria Enterococcus faecalis and Staphylococcus aureus, documenting its suitability as a blue-light
photosensitizer for antimicrobial applications.