ArticleMolecules (Basel, Switzerland)2016
Can Expanded Bacteriochlorins Act as Photosensitizers in Photodynamic Therapy? Good News from Density Functional Theory Computations.
Article in Molecules (Basel, Switzerland), 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
What it found
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Who cites it
14 citing papers in PubMed, 48 citations in OpenAlex.
- Photophysical Properties of Free, Zinc‑, and Pyridine- Chlorin e6 Trimethyl Ester: A Computational Study with Vibrational Effects.ACS omega · 2026Article
- Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine-Based BODIPY Photosensitizer.Journal of computational chemistry · 2025Article
- Advantages of Long-Wavelength PhotosensitizerPharmaceuticals (Basel, Switzerland) · 2023Article
- Computational Assessment of a Dual-Action Ru(II)-Based Complex: Photosensitizer in Photodynamic Therapy and Intercalating Agent for Inducing DNA Damage.Inorganic chemistry · 2023Article
- Heavy Atom-Free Triplet Photosensitizers: Molecular Structure Design, Photophysical Properties and Application in Photodynamic Therapy.Molecules (Basel, Switzerland) · 2023Review
- Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models.Journal of chemical theory and computation · 2022Article
- How Computations Can Assist the Rational Design of Drugs for Photodynamic Therapy: Photosensitizing Activity Assessment of a Ru(II)-BODIPY Assembly.Molecules (Basel, Switzerland) · 2022Article
- Tin Carboxylate Complexes of Natural Bacteriochlorin for Combined Photodynamic and Chemotherapy of Cancer è.International journal of molecular sciences · 2021Article
- Antimicrobial photodynamic therapy (aPDT) for biofilm treatments. Possible synergy between aPDT and pulsed electric fields.Virulence · 2021Review
- Application of TD-DFT Theory to Studying Porphyrinoid-Based Photosensitizers for Photodynamic Therapy: A Review.Molecules (Basel, Switzerland) · 2021Review
- Role of Photoactive Phytocompounds in Photodynamic Therapy of Cancer.Molecules (Basel, Switzerland) · 2020Review
- Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States.Molecules (Basel, Switzerland) · 2018Article
- Photophysical Properties of Nitrated and Halogenated Phosphorus Tritolylcorrole Complexes: Insights from Theory.Molecules (Basel, Switzerland) · 2018Article
- Metal Atom Effect on the Photophysical Properties of Mg(II), Zn(II), Cd(II), and Pd(II) Tetraphenylporphyrin Complexes Proposed as Possible Drugs in Photodynamic Therapy.Molecules (Basel, Switzerland) · 2017Article
Corrections and comments
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Authors and funding
5 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The main photophysical properties of a series of expanded bacteriochlorins, recently synthetized, have been investigated by means of DFT and TD-DFT methods. Absorption spectra computed with different exchange-correlation functionals, B3LYP, M06 and ωB97XD, have been compared with the experimental ones. In good agreement, all the considered systems show a maximum absorption wavelength that falls in the therapeutic window (600-800 nm). The obtained singlet-triplet energy gaps are large enough to ensure the production of cytotoxic singlet molecular oxygen. The computed spin-orbit matrix elements suggest a good probability of intersystem spin-crossing between singlet and triplet excited states, since they result to be higher than those computed for 5,10,15,20-tetrakis-(m-hydroxyphenyl)chlorin (Foscan©) already used in the photodynamic therapy (PDT) protocol. Because of the investigated properties, these expanded bacteriochlorins can be proposed as PDT agents.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.