4.Conclusion
Through network pharmacology and molecular docking analysis, the small molecule 2007_22057, 2007_22325 and 2007_15317 in the Chinese Medicine databases is considered to be able to interact well with NLRP3, a protein associated with Parkinson’s syndrome, and to interact with NLRP3-related protein HSP90AB1, CASP1 and TP53. Therefore, these small molecules were confirmed as candidates. The artificial intelligence method is used to predict the biological activity of these candidates. After that, We simulated the molecular dynamics of three small molecule candidates and the target protein NLRP3, and the results showed that the candidate and the target protein bind stably, further explaining the three small molecules could be candidates for the treatment of Parkinson’s disease. Given the factors we have just outlined,we think 2007_22057, 2007_22325, 2007_15317 can be regarded as a potential molecule for the treatment of Parkinson’s syndrome.