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

Chuanming Zhang 1
Chuanming Zhang
, 
Chao Zhang 2
Chao Zhang
, 
Yanli Meng 2
Yanli Meng
, 
Tai Li 2
Tai Li
, 
Zhe Jin 2
Zhe Jin
, 
Shicheng Hou 2
Shicheng Hou
, 
Chun Hu 2
Chun Hu
10.1016/j.mencom.2022.05.013
Published 2022-04-29
Communication , Volume 32, Issue 3, 334-335
3
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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.
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TY - JOUR
DO - 10.1016/j.mencom.2022.05.013
UR - https://mendcomm.colab.ws/publications/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 - 2022/04/29
PB - Mendeleev Communications
SP - 334-335
IS - 3
VL - 32
ER -
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@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 = {Mendeleev Communications},
month = {Apr},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.05.013},
number = {3},
pages = {334--335},
doi = {10.1016/j.mencom.2022.05.013}
}
MLA
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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, Apr. 2022, pp. 334-335. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.05.013.

Keywords

COVID-19
molecular docking
molecular dynamics
natural compounds
SARS-CoV-2 inhibitors
SARS-CoV-2 Mpro

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.

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