Developing a Photoacoustic Probe for in vivo Tumor pH Detection by Gaussian calculation

Abstract

pH dysregulation is a major feature of cancer, and the development of advanced photoacoustic probes capable of monitoring pH is important for both diagnosis and treatment of cancer. Previous work (done by Tijana Jokic’s group) found that aza-BODIPY molecule has better photoacoustic properties and this was investigated in depth, leading to the development of new pH probes, but the functionality of the molecule can be upgraded again if the photoacoustic properties of the molecule can be further expanded, while the maximum wavelength of the molecule can be further extended to fit the commercial range. This study optimized the previous molecule based on the Gaussian program, and the new molecule with NO2 attached to R4 showed the best properties in which the maximum excitation wavelength reached 770.85 nm.