Theoretical Insights into a Near-Infrared Fluorescent Probe NI-VIS Based on the Organic Molecule for Monitoring Intracellular Viscosity

So many biological functional disorders and diseases, such as atherosclerosis, hypertension, diabetes, Alzheimer’s disease, as well as cell malignancy are closely related with the intracellular viscosity. A safe and effective intracellular viscosity detecting method is desired by the biomedical community. Recently, a novel near-infrared fluorescent probe NI-VIS with a twisting intramolecular charge transfer mechanism was developed. The capability of this probe to visualize the viscosity variation in cirrhotic liver tissues and map the micro viscosity in vivo were testified using an experiment. In this work, the twisting intramolecular charge transfer mechanism and fluorescent properties of the probe NI-VIS were studied in detail under quantum mechanical method. The low energy barrier among the different conformations of the probe indicated the occurrence of twisting intramolecular charge transfer due to the rotation of the aryl group in the probe molecule while within the low viscosity environment. The electronic structure analysis on different probe conformations revealed the electron transfer process of the probe under optical excitation. All these theoretical results could provide insights into understand in greater depth the principles and build highly effective fluorescent probe to monitor the viscosity in biological samples.