A novel artificial intelligence protocol to investigate potential leads for Parkinson's disease. Issue 39 (16th June 2020)

• Record Type: Journal Article
• Authors: Chen, Zhi-Dong; Zhao, Lu; Chen, Hsin-Yi; Gong, Jia-Ning; Chen, Xu; Chen, Calvin Yu-Chian
• Is Part Of: RSC advances. Volume 10:Issue 39(2020)
• Page Start: 22939
• Page End: 22958
• Publication Date: 2020-06-16
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/d0ra04028b
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : Three candicates gained by a novel artificial intelligence protocol for Parkinson's disease (PD). Abstract : Previous studies have shown that small molecule inhibitors of NLRP3 may be a potential treatment for Parkinson's disease (PD). NACHT, LRR and PYD domains-containing protein 3 (NLRP3), heat shock protein HSP 90-beta (HSP90AB1), caspase-1 (CASP1) and cellular tumor antigen p53 (TP53) have significant involvement in the pathogenesis pathway of PD. Molecular docking was used to screen the traditional Chinese medicine database TCM Database@Taiwan. Top traditional Chinese medicine (TCM) compounds with high affinities based on Dock Score were selected to form the drug–target interaction network to investigate potential candidates targeting NLRP3, HSP90AB1, CASP1, and TP53 proteins. Artificial intelligence model, 3D-Quantitative Structure–Activity Relationship (3D-QSAR) were constructed respectively utilizing training sets of inhibitors against the four proteins with known inhibitory activities (pIC50 ). The results showed that 2007_22057 (an indole derivative), 2007_22325 (a valine anhydride) and 2007_15317 (an indole derivative) might be a potential medicine formula for the treatment of PD. Then there are three candidate compounds identified by the result of molecular dynamics.