Κατεύθυνση Φυσικοχημεία
Library of the School of Science

2023-03-15

2023

DIMOU ELENI

Δήμητρα Τζέλη Αναπληρώτρια Καθηγήτρια Χημείας ΕΚΠΑ,
Κούτσελος Ανδρέας Καθηγητής Τμήμα Χημείας ΕΚΠΑ,
Νεκτάριος Λαθιωτάκης Διευθυντής Ερευνών Ινστιτούτο Θεωρητικής και Φυσικής Χημείας ΕΙΕ

COMPUTATIONAL STUDY OF PHOTOSENSITIZERS FOR PHOTODYNAMIC THERAPY

English

COMPUTATIONAL STUDY OF PHOTOSENSITIZERS FOR PHOTODYNAMIC THERAPY

Photodynamic therapy is a relatively new method for treating ailments, which is already applied in fields such as medicine, dentistry, dermatology and ophthalmology. Photodynamic therapy involves light and photosensitizing agents, used in conjunction with molecular oxygen to elicit cell death (phototoxicity). Its improvement and development, through photosensitizers, gives us hope for its future application in hitherto incurable cases of cancer. In the present thesis, we study computationally the photophysical properties of five photosensitizers: acridine orange, diamminoacridine (proflavine), curcumin, thionine (Lauth’s violet) and methylene blue. Τhe absorption spectra of different minima structures of each compound and of their dimers have been calculated. The correlation of each structure with the characteristics of their corresponding spectrum has been evaluated. The calculated spectra have been compared with already published experimental data.

The study and the computation of the molecular systems were carried out through Density Functional Theory (DFT) using the B3LYP, wB97XD, PBE1PBE and m062x functionals in conjunction with the 6-31G(d,p) and Def2TZVP basis sets in aqueous solutions. The solvent has been taken into account as a) dielectric constant, b) by adding one or two water molecules, c) by adding the first solvation shell of the molecule.

Science

Photodynamic therapy, photosensitizers, acridine orange, curcumin, methylene blue

No

0

Yes

39

123

File access is restricted until 2025-05-31.

https://pergamos.lib.uoa.gr/uoa/dl/object/3301070