Issue 39, 2020
From the journal:

RSC Advances

A novel artificial intelligence protocol to investigate potential leads for Parkinson's disease

Zhi-Dong Chen,†ab   Lu Zhao,†ac   Hsin-Yi Chen,†a   Jia-Ning Gong,†ab   Xu Chen†ab  and  Calvin Yu-Chian Chen ORCID logo *ade  

* Corresponding authors

a Artificial Intelligence Medical Center, School of Intelligent Systems Engineering, Sun Yat-sen University, Shenzhen, China
E-mail: chenyuchian@mail.sysu.edu.cn

b School of Pharmaceutical Sciences, Sun Yat-sen University, Shenzhen, China

c Department of Clinical Laboratory, The Sixth Affiliated Hospital, Sun Yat-sen University, Guangzhou, China

d Department of Medical Research, China Medical University Hospital, Taichung 40447, Taiwan

e Department of Bioinformatics and Medical Engineering, Asia University, Taichung 41354, Taiwan

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.

Graphical abstract: A novel artificial intelligence protocol to investigate potential leads for Parkinson's disease

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Article information

DOI
https://doi.org/10.1039/D0RA04028B
Article type
Paper
Submitted
04 May 2020
Accepted
27 May 2020
First published
16 Jun 2020
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2020,10, 22939-22958

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A novel artificial intelligence protocol to investigate potential leads for Parkinson's disease

Z. Chen, L. Zhao, H. Chen, J. Gong, X. Chen and C. Y. Chen, RSC Adv., 2020, 10, 22939 DOI: 10.1039/D0RA04028B

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