Photophysics of BODIPY-Based Photosensitizer for Photodynamic Therapy: Surface Hopping and Classical Molecular Dynamics

Journal of Chemical Theory and Computation
Marek PederzoliLukasz Cwiklik

Abstract

Halogenated BODIPY derivatives are emerging as important candidates for photodynamic therapy of cancer cells due to their high triplet quantum yield. We probed fundamental photophysical properties and interactions with biological environments of such photosensitizers. To this end, we employed static TD-DFT quantum chemical calculations as well as TD-DFT surface hopping molecular dynamics on potential energy surfaces resulting from the eigenstates of the total electronic Hamiltonian including the spin-orbit (SO) coupling. Matrix elements of an effective one-electron spin-orbit Hamiltonian between singlet and triplet configuration interaction singles (CIS) auxiliary wave functions are calculated using a new code capable of dealing with singlets and both restricted and unrestricted triplets built up from up to three different and independent sets of (singlet, alpha, and beta) molecular orbitals. The interaction with a biological environment was addressed by using classical molecular dynamics (MD) in a scheme that implicitly accounts for electronically excited states. For the surface hopping trajectories, an accelerated MD approach was used, in which the SO couplings are scaled up, to make the calculations computationally feasible,...Continue Reading

References

Apr 15, 1992·Proceedings of the National Academy of Sciences of the United States of America·H G KnausH Glossman
Sep 15, 1988·Physical Review A: General Physics·A D Becke
May 2, 2003·Nature Reviews. Cancer·Dennis E J G J DolmansRakesh K Jain
May 24, 2003·Biochemical and Biophysical Research Communications·Michael J Davies
Jun 25, 2005·The Journal of Biological Chemistry·Muh-Ching YeeKarlene A Cimprich
Feb 1, 2007·Chemical Communications : Chem Comm·Junro YoshinoTakayuki Kawashima
Apr 28, 2007·The Journal of Chemical Physics·C Vega, E de Miguel
Oct 11, 2007·Chemical Reviews·Aurore Loudet, Kevin Burgess
May 29, 2009·Physical Chemistry Chemical Physics : PCCP·Lars GoerigkStefan Grimme
Oct 3, 2009·The Journal of Physical Chemistry. a·Takashi KobayashiTeijiro Ichimura
Nov 13, 2009·The Journal of Physical Chemistry. a·Noriyuki Minezawa, Mark S Gordon
May 7, 2010·Physical Chemistry Chemical Physics : PCCP·Mario BarbattiHans Lischka
May 28, 2011·CA: a Cancer Journal for Clinicians·Patrizia AgostinisJakub Golab
Feb 23, 2012·The Journal of Physical Chemistry. B·Joakim P M Jämbeck, Alexander P Lyubartsev
Sep 1, 2012·The Journal of Physical Chemistry. a·Noël BoensJose M Alvarez-Pez
Sep 28, 2012·Chemical Society Reviews·Anyanee KamkaewKevin Burgess
Mar 7, 2013·The Journal of Physical Chemistry. a·Edward A BriggsDavid Robinson
Apr 12, 2013·The Journal of Physical Chemistry. B·Xian-Fu Zhang, Xudong Yang
Dec 30, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·I K Petrushenko, K B Petrushenko
Aug 19, 2015·The Journal of Physical Chemistry Letters·Ganglong Cui, Walter Thiel
Nov 18, 2015·Journal of Chemical Theory and Computation·J Dominik SpiegelChristel M Marian
Dec 17, 2015·The Journal of Chemical Physics·F Franco de Carvalho, I Tavernelli
Feb 11, 2016·The Biochemical Journal·Heidi Abrahamse, Michael R Hamblin
May 14, 2016·The Journal of Physical Chemistry Letters·Linjun WangOleg V Prezhdo
Oct 8, 2016·Journal of Chemical Theory and Computation·Amber JainJoseph E Subotnik
Dec 14, 2016·Physical Chemistry Chemical Physics : PCCP·Antonio J Sánchez-ArroyoDavid García-Fresnadillo
Jan 7, 2017·Physical Chemistry Chemical Physics : PCCP·B C De SimoneE Sicilia
Aug 3, 2017·The Journal of Physical Chemistry Letters·Andrew J Atkins, Leticia González
Mar 21, 2018·Chemical Reviews·Thomas J PenfoldChristel M Marian
Jul 18, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Mirza Wasif BaigJiri Pittner

❮ Previous
Next ❯

Citations

Apr 4, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Tianbao YangRenhua Qiu
Sep 16, 2020·The Journal of Organic Chemistry·Tianbao YangRenhua Qiu
Sep 26, 2021·Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society for Photobiology·Kaijie ZhangChengfeng Li

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.