1,5-O-Dicaffeoyl-quinic Acid as a Novel Potential NMDA Receptor Inhibitor from Traditional Chinese Medicine Database by Virtual Screening

Abstract Objective Neurodegenerative diseases, such as ischemia, traumatic injury, Alzheimeru0027s disease, and Parkinsonu0027s disease are characterized by neuronal loss and dysfunction. It is known that glutamate-induced toxicity plays an important role in neurodegenerative diseases. Glutamate toxicity seems to be mediated by excessive influx of Ca 2+ into neuronal cells through activation of N -methyl- D -aspartate (NMDA) receptor. To search for potential NMDA receptor inhibitors in traditional Chinese medicine. Methods A series of computer methods including drug-likeness evaluation, ADMET tests as well as molecular docking have been used. Results 1,5- O -dicaffeoyl-quinic acid was identified as NMDA receptor inhibitor by virtual screening. Its neuroprotective activity was further confirmed by in vitro test. 1,5- O -dicaffeoyl-quinic acid showed strong neuroprotection against NMDA-induced cell injury. Conclusion 1,5- O -Dicaffeoylquinic acid may be regarded as a potential NMDA receptor inhibitor for the prevention and treatment of neurodegenerative disorders.