In photodynamic therapy (PDT), a light source is used to activate a photosensitizer agent in diseased tissue. This triggers the short-lived reactive oxygen species (ROS) through the reaction of ground state triplet oxygen with the photosensitizer’s triplet excited state. The ROS Oxidative damages to DNA and other macromolecules within the irradiated cells. As a result of its clinical success, PDT is considered a promising alternative to treat localized cancers and other diseases. Since the most PDT agents absorb red light, there is now great interest in the development of near-infrared dyes which absorb light between the wavelengths of 700 and 900 nm. This window of wavelength allows the light to be penetrated with a larger depth to the targeted cancerous tissues. In this study, we use pentamethine linker to connect two quinolinium rings and designed two derivatives of dicarbocyanine dye as potential PDT candidates.<br/>In this specific study, Density Functional Theory (DFT) calculations of targeted dye molecules were carried out using Gaussian 16 software. The HOMO & LUMO energy gaps, molecular orbital diagrams, and absorption spectra of the molecules were evaluated to analyze the electronic structure properties and also to determine the most efficient electron transfer process. The preliminary results show that the designed dicarbocyanine dyes may be useful in photodynamic therapy application in the future.

Computational studies of dicarbocyanine derivatives for photodynamic therapy application

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.