Theoretical Investigation of Charge Modulation Effects in Two Pyridine-Based Fluorescence Probes for Nerve Agent and Acetylcholinesterase (AChE) Detection.

ABSTRACT: The efficient detection of nerve agents is paramount in civilian and war contexts. In this work, we investigated theoretically the mechanisms of fluorescence quenching and charge transfer (CT) in two recently synthesized small molecule fluorescent probes for detecting nerve agents, NMU-1 and 10-hydroxybenzo-[h]-quinoline (HBQ-AE), which are based on the pyridine group as the identifying unit. These fluorescent molecules change their emission pattern upon binding to an organophosphorus compound. We employed density functional theory (DFT), implicit methods for describing the water solvent, and a path integral approach to calculate fluorescence rates and emission spectra from first-principles for analyzing the interaction between the nerve agent simulant diethyl chlorophosphite (DCP)

SUBMITTER: Maximo-Canadas M 

PROVIDER: S-EPMC12529199 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature