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Computational Design of Rhenium(I) Carbonyl Complexes for Anticancer Photodynamic Therapy
Daniel Álvarez1, M Isabel Menéndez1, Ramón López1
1Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, C/ Julián Clavería 8, 33006 Oviedo, Spain.
Inorganic Chemistry
|December 16, 2021
Summary
This study proposes new rhenium(I) carbonyl complexes for photodynamic therapy. Modifications to ligands and substituents were explored using DFT, identifying complexes with optimal light absorption and singlet oxygen production for therapeutic applications.
Area of Science:
- Coordination Chemistry
- Photodynamic Therapy
- Computational Chemistry
Background:
- Rhenium(I) carbonyl complexes are investigated for their potential in photodynamic therapy (PDT).
- Ligand design and electronic modifications are crucial for tuning photophysical properties of metal complexes for PDT.
Purpose of the Study:
- To explore novel Re(I) carbonyl complexes as candidates for photodynamic therapy.
- To investigate the impact of ligand conjugation, substituent addition, and phosphine ligand replacement on the photophysical properties of [Re(pyridocarbazole)(CO)3(pyridine)] complexes.
Main Methods:
- Density Functional Theory (DFT) and time-dependent DFT (TD-DFT) calculations were employed.
- Systematic modifications of the pyridocarbazole ligand and replacement of CO ligands with phosphines were analyzed.
Main Results:
- Increased ligand conjugation and electron-withdrawing substituents red-shifted the absorption spectra by reducing the HOMO-LUMO energy gap.
- Electron-donating/withdrawing substituents on the pyridocarbazole ligand and phosphine ligand replacement (especially with CAP) further enhanced bathochromic shifts.
- Several designed complexes exhibited significant absorption within the therapeutic window and favorable singlet-triplet energy gaps for singlet oxygen generation.
Conclusions:
- Optimized Re(I) complexes with pyridocarbazole ligands and phosphine substituents show promise for PDT.
- The study provides a rational design strategy for developing new photosensitizers with tunable photophysical properties for therapeutic applications.
