Novel fluorescent probe for human serum albumin detection and labeling: Biological applications and insights from molecular dynamics simulations.

As a vital biomacromolecule, human serum albumin (HSA) functions as disease diagnostic marker and a key drug carrier in targeted delivery. Fluorescent probes for HSA labeling enable real-time tracking in biological systems, highlighting their value in biomedical imaging and drug distribution studies. In this study, a novel fluorescent probe DMPC based on chromone was designed and synthesized. In PBS solution and urine, DMPC demonstrated rapid response time, high selectivity, robust anti-interference ability, and excellent sensitivity towards HSA. Molecular docking investigations showed that the probe bound within the hydrophobic cavity of site I of HSA. Furthermore, molecular dynamics simulations systematically validated the binding mechanism between DMPC and HSA. This validation was achieved through the analysis of stability, conformational distribution, and residue-residue interactions. Using HSA as the fundamental carrier and DMPC as the fluorescent marker, the loading of cisplatin in the resulting nanocarrier was investigated. The bioimaging of various cancer cells and 3D pancreatic cancer organoids confirms the successful imaging capability of HSA-DMPC. We expect that DMPC will offer a versatile tool for interdisciplinary research in biomedicine, including tumor diagnosis, visualized drug delivery, and bioimaging.