A Single Organic Fluorescent Probe for the Discrimination of Dual Spontaneous ROS in Living Organisms: Theoretical Approach

Abstract

Single-organic-molecule fluorescent probes with double-lock or even multi-lock response modes have attracted the attention of a wide range of researchers. The number of corresponding reports has rapidly increased in recent years. The effective application of the multi-lock response mode single-molecule fluorescent probe has improved the comprehensive understanding of the related targets’ functions or influences in pathologic processes. Building a highly efficient functional single-molecule fluorescent probe would benefit the diagnosis and treatment of corresponding diseases. Here, we conducted a theoretical analysis of the synthesizing and sensing mechanism of this kind of functional single-molecule fluorescent probe, thereby guiding the design and building of new efficient probes. In this work, we discuss in detail the electronic structure, electron excitation, and fluorescent character of a recently developed single-molecule fluorescent probe, which could achieve the discrimination and profiling of spontaneous reactive oxygen species (ROS, •OH, and HClO) simultaneously. The theoretical results provide insights that will help develop new tools for fluorescent diagnosis in biological and medical fields.

Theoretical Investigation of a Coumarin Fluorescent Probe for Distinguishing the Detection of Small-Molecule Biothiols

“…The functional and basis set combination CAM-B3LYP/def2-TZVPD was used in structure optimization, corresponding vibrational frequency analysis on the probe, and sensing product conformations with ORCA program 5.1 [30][31][32][33]. Non-imaginary frequency was found in the vibrational analysis on the stable geometric structure, which confirmed the stability of the structure optimization results.…”

TDDFT Study on the ESIPT Properties of 2-(2′-Hydroxyphenyl)-Benzothiazole and Sensing Mechanism of a Derived Fluorescent Probe for Fluoride Ion

“…However, Du et al did not give a detailed explanation of the reaction mechanism of the probe PBT with F − , and the fluorescence mechanism of the system has not yet been clarified, which hinders the research on sensing and detection mechanisms, as well as the improvement and design of efficient fluorescent probes in the future. Thus, in this work, we used a high-precision theoretical calculation method to study the system in depth [50]. We have theoretically investigated the recognition and fluorescence mechanism of probe PBT for the detection of F − .…”