Abstract
Neurotransmitters are essential in regulating the functions of the nervous, cardiovascular, endocrine, and various other tissue systems. Neurodegenerative diseases such as Parkinson's disease, depression, and Alzheimer's disease involve the loss of catecholamine neurons. One of the main challenges is the accumulation of catecholamine (CA) metabolites. Reducing the metabolic aggregation toxicity of the transmitter molecules remains an open question. In this work, we proposed a novel physical method, terahertz-triggered dedocking, to unbind ligand molecules that accumulate around receptor proteins, potentially alleviating neurodegenerative diseases. We found that electromagnetic stimulation at 44.5 THz successfully dissociates the DA ligand from the binding sites at the receptor by breaking weak hydrogen bonds. Using molecular docking, we identified multiple binding sites for CA neurotransmitter molecules within the dopamine receptor D2 (DRD2). We also characterized the terahertz fingerprints and theoretical spectra of CAs across the 0.5 to 50 THz range, revealing their microscopic vibrational modes at characteristic peak positions and elucidating how specific vibrations influence molecular conformational changes. This finding highlights the potential of terahertz radiation in regulating the nervous system and provides new theoretical support for neural drug discovery and the intervention of neurological disorders.