Synthesis of Axial Bis(benzo[d][1,3]dioxol‐5‐ylmethoxy)phthalocyaninato Silicon (IV): Photophysical and Photochemical Properties and Docking Studies on DNA‐SiPc Interactions

The synthesis of an axial phthalocyanine compound by the reaction of piperonyl alcohol and SiPcCl2 has been reported. Its structure was characterized by compound 1HNMR,13CNMR, Mass, FTIR and UV visible spectroscopy. Photophysical and photochemical properties of the compound were investigated by fluorescence spectroscopy. The photosensitizer performance of the compound was determined. In addition, with the quantum chemical study, the HOMO ‐ LUMO band gap and the optimized structure of the compound were investigated with two basic sets of the TD‐DFT B3LYP method. The band gap (ΔE) was found to be in the range of 0.6–0.7 eV, and it was determined that the compound would require low energy in the chemotherapeutic interaction with light and in its stimulation. As a chemotherapy drug candidate, its adhesion to protein and DNA structure has been evaluated as in‐silico. In this context, the potential binding and interaction aspects of the new chemotherapeutically effective phthalocyanine compound with two kinds of homo sapiens protein‐DNA complexes were investigated by molecular docking approach. It bonded with the phthalocyanine compound in both crystal structures. A docking score of 6.315 kcal/mol was obtained in the 6DIA encoded DNA polymerase beta substrate complex. Synthesis characterization, fluorescence and molecular docking examination of this axially phthalocyanine complex have been reported. This suggests that for the photosensitizing effect of compound Si−Pc, it would be sufficient for the compound to remain at the tumor site.