Virtual screening for finding inhibitor against the main protease of SARS-Cov-2 from the FDA-approved drugs database

Xiaogang Liu; Shiye Wu; Zitong Zhu; Ying Wang; Binquan Gou

doi:10.1117/12.2660944

Virtual screening for finding inhibitor against the main protease of SARS-Cov-2 from the FDA-approved drugs database

Xiaogang Liu
, Shiye Wu
, Zitong Zhu
, Ying Wang
, Binquan Gou^*

^*Corresponding author for this work

School of Information and Electronics

Beijing Institute of Technology

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

At the end of 2019,a new coronavirus suddenly broke out all over the world.To date, there is still no targeted medicine available for the treatment of this disease. Vaccineis essential for controlling the epidemicofSARS-CoV-2. But the effective ofvaccine was reduced because of the SARS-CoV-2constant mutation. It is gratifying that scientistuncover theinfection mechanisms of the SARS-CoV-2. The main protease of SARS-CoV-2 is highly conserved and plays an important role of the life cycle of virus. Therefore, we executed virtual screening on the FDA-approved database and hoped to find a potential candidate against the main protease. As a result, we obtained eight available active compounds derived from the database through molecular dynamics simulations. As antiviral treatment candidates, the drugs can also be used to clinical emergencies.

Original language	English
Title of host publication	International Conference on Biomedical and Intelligent Systems, IC-BIS 2022
Editors	Ahmed El-Hashash
Publisher	SPIE
ISBN (Electronic)	9781510660212
DOIs	https://doi.org/10.1117/12.2660944
Publication status	Published - 2022
Event	2022 International Conference on Biomedical and Intelligent Systems, IC-BIS 2022 - Chengdu, China Duration: 24 Jun 2022 → 26 Jun 2022

Publication series

Name	Proceedings of SPIE - The International Society for Optical Engineering
Volume	12458
ISSN (Print)	0277-786X
ISSN (Electronic)	1996-756X

Conference

Conference	2022 International Conference on Biomedical and Intelligent Systems, IC-BIS 2022
Country/Territory	China
City	Chengdu
Period	24/06/22 → 26/06/22

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 3 Good Health and Well-being

Keywords

FDA drugs database
Molecular dynamics simulation
SARS-CoV-2

Access to Document

10.1117/12.2660944

Cite this

Liu, X., Wu, S., Zhu, Z., Wang, Y., & Gou, B. (2022). Virtual screening for finding inhibitor against the main protease of SARS-Cov-2 from the FDA-approved drugs database. In A. El-Hashash (Ed.), International Conference on Biomedical and Intelligent Systems, IC-BIS 2022 Article 124581F (Proceedings of SPIE - The International Society for Optical Engineering; Vol. 12458). SPIE. https://doi.org/10.1117/12.2660944

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title = "Virtual screening for finding inhibitor against the main protease of SARS-Cov-2 from the FDA-approved drugs database",

abstract = "At the end of 2019,a new coronavirus suddenly broke out all over the world.To date, there is still no targeted medicine available for the treatment of this disease. Vaccineis essential for controlling the epidemicofSARS-CoV-2. But the effective ofvaccine was reduced because of the SARS-CoV-2constant mutation. It is gratifying that scientistuncover theinfection mechanisms of the SARS-CoV-2. The main protease of SARS-CoV-2 is highly conserved and plays an important role of the life cycle of virus. Therefore, we executed virtual screening on the FDA-approved database and hoped to find a potential candidate against the main protease. As a result, we obtained eight available active compounds derived from the database through molecular dynamics simulations. As antiviral treatment candidates, the drugs can also be used to clinical emergencies.",

keywords = "FDA drugs database, Molecular dynamics simulation, SARS-CoV-2",

author = "Xiaogang Liu and Shiye Wu and Zitong Zhu and Ying Wang and Binquan Gou",

note = "Publisher Copyright: {\textcopyright} 2022 SPIE. All rights reserved.; 2022 International Conference on Biomedical and Intelligent Systems, IC-BIS 2022 ; Conference date: 24-06-2022 Through 26-06-2022",

year = "2022",

doi = "10.1117/12.2660944",

language = "English",

series = "Proceedings of SPIE - The International Society for Optical Engineering",

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Liu, X, Wu, S, Zhu, Z, Wang, Y & Gou, B 2022, Virtual screening for finding inhibitor against the main protease of SARS-Cov-2 from the FDA-approved drugs database. in A El-Hashash (ed.), International Conference on Biomedical and Intelligent Systems, IC-BIS 2022., 124581F, Proceedings of SPIE - The International Society for Optical Engineering, vol. 12458, SPIE, 2022 International Conference on Biomedical and Intelligent Systems, IC-BIS 2022, Chengdu, China, 24/06/22. https://doi.org/10.1117/12.2660944

Virtual screening for finding inhibitor against the main protease of SARS-Cov-2 from the FDA-approved drugs database. / Liu, Xiaogang; Wu, Shiye; Zhu, Zitong et al.
International Conference on Biomedical and Intelligent Systems, IC-BIS 2022. ed. / Ahmed El-Hashash. SPIE, 2022. 124581F (Proceedings of SPIE - The International Society for Optical Engineering; Vol. 12458).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

T1 - Virtual screening for finding inhibitor against the main protease of SARS-Cov-2 from the FDA-approved drugs database

AU - Liu, Xiaogang

AU - Wu, Shiye

AU - Zhu, Zitong

AU - Wang, Ying

AU - Gou, Binquan

PY - 2022

Y1 - 2022

N2 - At the end of 2019,a new coronavirus suddenly broke out all over the world.To date, there is still no targeted medicine available for the treatment of this disease. Vaccineis essential for controlling the epidemicofSARS-CoV-2. But the effective ofvaccine was reduced because of the SARS-CoV-2constant mutation. It is gratifying that scientistuncover theinfection mechanisms of the SARS-CoV-2. The main protease of SARS-CoV-2 is highly conserved and plays an important role of the life cycle of virus. Therefore, we executed virtual screening on the FDA-approved database and hoped to find a potential candidate against the main protease. As a result, we obtained eight available active compounds derived from the database through molecular dynamics simulations. As antiviral treatment candidates, the drugs can also be used to clinical emergencies.

AB - At the end of 2019,a new coronavirus suddenly broke out all over the world.To date, there is still no targeted medicine available for the treatment of this disease. Vaccineis essential for controlling the epidemicofSARS-CoV-2. But the effective ofvaccine was reduced because of the SARS-CoV-2constant mutation. It is gratifying that scientistuncover theinfection mechanisms of the SARS-CoV-2. The main protease of SARS-CoV-2 is highly conserved and plays an important role of the life cycle of virus. Therefore, we executed virtual screening on the FDA-approved database and hoped to find a potential candidate against the main protease. As a result, we obtained eight available active compounds derived from the database through molecular dynamics simulations. As antiviral treatment candidates, the drugs can also be used to clinical emergencies.

KW - FDA drugs database

KW - Molecular dynamics simulation

KW - SARS-CoV-2

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DO - 10.1117/12.2660944

M3 - Conference contribution

AN - SCOPUS:85145022227

T3 - Proceedings of SPIE - The International Society for Optical Engineering

BT - International Conference on Biomedical and Intelligent Systems, IC-BIS 2022

A2 - El-Hashash, Ahmed

PB - SPIE

T2 - 2022 International Conference on Biomedical and Intelligent Systems, IC-BIS 2022

Y2 - 24 June 2022 through 26 June 2022

ER -

Liu X, Wu S, Zhu Z, Wang Y, Gou B. Virtual screening for finding inhibitor against the main protease of SARS-Cov-2 from the FDA-approved drugs database. In El-Hashash A, editor, International Conference on Biomedical and Intelligent Systems, IC-BIS 2022. SPIE. 2022. 124581F. (Proceedings of SPIE - The International Society for Optical Engineering). doi: 10.1117/12.2660944

Virtual screening for finding inhibitor against the main protease of SARS-Cov-2 from the FDA-approved drugs database

Abstract

Publication series

Conference

UN SDGs

Keywords

Access to Document

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