Mendeleev Communications
,  volume 32 ,  issue 3 ,  pages 334-335

Identification of natural compounds targeting SARS-CoV-2 Mpro by virtual screening and molecular dynamics simulations

Chuanming Zhang 1
, 
Chao Zhang 2
, 
Yanli Meng 2
, 
Tai Li 2
, 
Zhe Jin 2
, 
Shicheng Hou 2
, 
Chun Hu 2
1
 
School of Pharmacy, Baotou Medical College, 014040 Baotou, China | 
2
 
Publication type: Journal Article
Publication date: 2022-05-27
scimago Q3
wos Q3
SJR: 0.305
CiteScore: 3.0
Impact factor: 1.7
ISSN: 09599436, 1364551X
General Chemistry
Abstract
The SARS-CoV-2 main protease (Mpro) has been chosen as a conserved molecular target to develop broad-spectrum antiviral drugs. Using molecular docking and molecular dynamics (MD) simulations, a total of 5600 natural compounds available for virtual screening were tested to identify potential inhibitors of SARS-CoV-2 Mpro. As a result, three natural compounds (pentagalloylglucose, malonylawobanin and gnetin E dihydride) were found to be potential inhibitors of SARS-CoV-2, which confirms the theoretical and practical significance of this approach for the design of SARS-CoV-2 inhibitors.
Found 
Found 

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GOST |
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GOST Copy
Zhang C. et al. Identification of natural compounds targeting SARS-CoV-2 Mpro by virtual screening and molecular dynamics simulations // Mendeleev Communications. 2022. Vol. 32. No. 3. pp. 334-335.
GOST all authors (up to 50) Copy
Zhang C., Zhang C., Meng Y., Li T., Jin Z., Hou S., Hu C. Identification of natural compounds targeting SARS-CoV-2 Mpro by virtual screening and molecular dynamics simulations // Mendeleev Communications. 2022. Vol. 32. No. 3. pp. 334-335.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1016/j.mencom.2022.05.013
UR - https://doi.org/10.1016/j.mencom.2022.05.013
TI - Identification of natural compounds targeting SARS-CoV-2 Mpro by virtual screening and molecular dynamics simulations
T2 - Mendeleev Communications
AU - Zhang, Chuanming
AU - Zhang, Chao
AU - Meng, Yanli
AU - Li, Tai
AU - Jin, Zhe
AU - Hou, Shicheng
AU - Hu, Chun
PY - 2022
DA - 2022/05/27
PB - OOO Zhurnal "Mendeleevskie Soobshcheniya"
SP - 334-335
IS - 3
VL - 32
SN - 0959-9436
SN - 1364-551X
ER -
BibTex |
Cite this
BibTex (up to 50 authors) Copy
@article{2022_Zhang,
author = {Chuanming Zhang and Chao Zhang and Yanli Meng and Tai Li and Zhe Jin and Shicheng Hou and Chun Hu},
title = {Identification of natural compounds targeting SARS-CoV-2 Mpro by virtual screening and molecular dynamics simulations},
journal = {Mendeleev Communications},
year = {2022},
volume = {32},
publisher = {OOO Zhurnal "Mendeleevskie Soobshcheniya"},
month = {may},
url = {https://doi.org/10.1016/j.mencom.2022.05.013},
number = {3},
pages = {334--335},
doi = {10.1016/j.mencom.2022.05.013}
}
MLA
Cite this
MLA Copy
Zhang, Chuanming, et al. “Identification of natural compounds targeting SARS-CoV-2 Mpro by virtual screening and molecular dynamics simulations.” Mendeleev Communications, vol. 32, no. 3, May. 2022, pp. 334-335. https://doi.org/10.1016/j.mencom.2022.05.013.