Designing expanded and contracted porphyrin–azulene based photosensitizers for photodynamic therapy

Abstract

This study investigates the potential of ten porphyrinoid–azulene based systems devoid of heavy metals as promising photosensitizer candidates to be used in photodynamic therapy (PDT). Through a comprehensive exploration of various photophysical properties, including inter-system crossing, triplet excited state lifetime, and solvation-free energy, employing the state-of-the-art time-dependent density functional theory method, we assess their efficacy as photosensitizers in PDT. Furthermore, the interaction of the proposed photosensitizers and human serum albumin, focusing on identifying specific drug binding sites i.e., Sudlow's site I/II, is explored through molecular docking and molecular dynamics simulations.