Fluorescent probe for simultaneous detection of human serum albumin and sulfite: A theoretical analysis

A B S T R A C T A small molecule probe for simultaneous detection of Human Serum Albumin (HSA) and Sulfite via distinct fluorescent signals was designed recently. This effective tool provided a significant opportunity to understanding the underlying mechanism of synergistic action between sulfite and HSA in disease. The structural and fluorescent characters of this probe molecule were studied under density functional theory in this work. The different stable conformations of probe C23 were found through theoretical method which can explain the negative experimental fluorescent character of the probe itself. The electron excitation analysis indicated the charge transfer process in the restricted probe C23 (binding to the hydrophobic cavity of HSA) and probe CS (C23 reaction with sulfite) when the molecules were under optical excitation. The theoretical results could be helpful for understanding the electronical properties in the probe and providing the insights for designing new functional probe molecules.(c) 2022 Elsevier B.V. All rights reserved.