Open Access
Acta Pharmaceutica Sinica B, volume 10, issue 5, pages 766-788
Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods
Canrong Wu
1
,
Yang Liu
2
,
YUEYING YANG
2
,
Peng Zhang
2
,
Zhong Wu
3
,
Yali Wang
2
,
Qiqi Wang
2
,
Yang Xu
2
,
Ming-Xue Li
2
,
Xingzhou Li
3
,
Mengzhu Zheng
1
,
Lei Chen
2
,
Hua Li
4, 5
3
National Engineering Research Center for the Emergency Drug, Beijing Institute of Pharmacology and Toxicology, Beijing 100850, China.
|
Publication type: Journal Article
Publication date: 2020-05-01
Journal:
Acta Pharmaceutica Sinica B
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 14.5
ISSN: 22113835, 22113843
PubMed ID:
32292689
General Pharmacology, Toxicology and Pharmaceutics
Abstract
SARS-CoV-2 has caused tens of thousands of infections and more than one thousand deaths. There are currently no registered therapies for treating coronavirus infections. Because of time consuming process of new drug development, drug repositioning may be the only solution to the epidemic of sudden infectious diseases. We systematically analyzed all the proteins encoded by SARS-CoV-2 genes, compared them with proteins from other coronaviruses, predicted their structures, and built 19 structures that could be done by homology modeling. By performing target-based virtual ligand screening, a total of 21 targets (including two human targets) were screened against compound libraries including ZINC drug database and our own database of natural products. Structure and screening results of important targets such as 3-chymotrypsin-like protease (3CLpro), Spike, RNA-dependent RNA polymerase (RdRp), and papain like protease (PLpro) were discussed in detail. In addition, a database of 78 commonly used anti-viral drugs including those currently on the market and undergoing clinical trials for SARS-CoV-2 was constructed. Possible targets of these compounds and potential drugs acting on a certain target were predicted. This study will provide new lead compounds and targets for further in vitro and in vivo studies of SARS-CoV-2, new insights for those drugs currently ongoing clinical studies, and also possible new strategies for drug repositioning to treat SARS-CoV-2 infections. Twenty structures including 19 SARS-CoV-2 targets and one human target were built by homology modeling. Library of ZINC drug database, natural products, 78 anti-viral drugs were screened against these targets plus human ACE2. This study provides drug repositioning candidates and targets for further in vitro and in vivo studies of SARS-CoV-2.
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Wu C. et al. Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods // Acta Pharmaceutica Sinica B. 2020. Vol. 10. No. 5. pp. 766-788.
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Wu C., Liu Y., YANG Y., Zhang P., Wu Z., Wang Y., Wang Q., Xu Y., Li M., Li X., Zheng M., Chen L., Li H. Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods // Acta Pharmaceutica Sinica B. 2020. Vol. 10. No. 5. pp. 766-788.
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TY - JOUR
DO - 10.1016/j.apsb.2020.02.008
UR - https://doi.org/10.1016/j.apsb.2020.02.008
TI - Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods
T2 - Acta Pharmaceutica Sinica B
AU - Wu, Canrong
AU - Liu, Yang
AU - YANG, YUEYING
AU - Zhang, Peng
AU - Wu, Zhong
AU - Wang, Yali
AU - Wang, Qiqi
AU - Xu, Yang
AU - Li, Ming-Xue
AU - Li, Xingzhou
AU - Zheng, Mengzhu
AU - Chen, Lei
AU - Li, Hua
PY - 2020
DA - 2020/05/01 00:00:00
PB - Elsevier
SP - 766-788
IS - 5
VL - 10
PMID - 32292689
SN - 2211-3835
SN - 2211-3843
ER -
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@article{2020_Wu,
author = {Canrong Wu and Yang Liu and YUEYING YANG and Peng Zhang and Zhong Wu and Yali Wang and Qiqi Wang and Yang Xu and Ming-Xue Li and Xingzhou Li and Mengzhu Zheng and Lei Chen and Hua Li},
title = {Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods},
journal = {Acta Pharmaceutica Sinica B},
year = {2020},
volume = {10},
publisher = {Elsevier},
month = {may},
url = {https://doi.org/10.1016/j.apsb.2020.02.008},
number = {5},
pages = {766--788},
doi = {10.1016/j.apsb.2020.02.008}
}
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Wu, Canrong, et al. “Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods.” Acta Pharmaceutica Sinica B, vol. 10, no. 5, May. 2020, pp. 766-788. https://doi.org/10.1016/j.apsb.2020.02.008.