Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants

Muhammad Tahir ul Qamar; Safar M. Alqahtani; Mubarak A. Alamri; Ling Ling Chen

doi:10.1016/j.jpha.2020.03.009

Structural basis of SARS-CoV-2 3CL^pro and anti-COVID-19 drug discovery from medicinal plants

Muhammad Tahir ul Qamar, Safar M. Alqahtani, Mubarak A. Alamri, Ling Ling Chen

Pharmaceutical Chemistry

Research output: Contribution to journal › Article › peer-review

801 Scopus citations

Abstract

The recent pandemic of coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 has raised global health concerns. The viral 3-chymotrypsin-like cysteine protease (3CL^pro) enzyme controls coronavirus replication and is essential for its life cycle. 3CL^pro is a proven drug discovery target in the case of severe acute respiratory syndrome coronavirus (SARS-CoV) and Middle East respiratory syndrome coronavirus (MERS-CoV). Recent studies revealed that the genome sequence of SARS-CoV-2 is very similar to that of SARS-CoV. Therefore, herein, we analysed the 3CL^pro sequence, constructed its 3D homology model, and screened it against a medicinal plant library containing 32,297 potential anti-viral phytochemicals/traditional Chinese medicinal compounds. Our analyses revealed that the top nine hits might serve as potential anti- SARS-CoV-2 lead molecules for further optimisation and drug development process to combat COVID-19.

Original language	English
Pages (from-to)	313-319
Number of pages	7
Journal	Journal of Pharmaceutical Analysis
Volume	10
Issue number	4
DOIs	https://doi.org/10.1016/j.jpha.2020.03.009
State	Published - Aug 2020

Keywords

Coronavirus
COVID-19
Molecular docking
Molecular dynamics simulation
Natural products
Protein homology modelling
SARS-CoV-2

UN SDGs

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

Access to Document

10.1016/j.jpha.2020.03.009

Cite this

@article{0ce695509bff4c439e5700852626821e,

title = "Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants",

abstract = "The recent pandemic of coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 has raised global health concerns. The viral 3-chymotrypsin-like cysteine protease (3CLpro) enzyme controls coronavirus replication and is essential for its life cycle. 3CLpro is a proven drug discovery target in the case of severe acute respiratory syndrome coronavirus (SARS-CoV) and Middle East respiratory syndrome coronavirus (MERS-CoV). Recent studies revealed that the genome sequence of SARS-CoV-2 is very similar to that of SARS-CoV. Therefore, herein, we analysed the 3CLpro sequence, constructed its 3D homology model, and screened it against a medicinal plant library containing 32,297 potential anti-viral phytochemicals/traditional Chinese medicinal compounds. Our analyses revealed that the top nine hits might serve as potential anti- SARS-CoV-2 lead molecules for further optimisation and drug development process to combat COVID-19.",

keywords = "Coronavirus, COVID-19, Molecular docking, Molecular dynamics simulation, Natural products, Protein homology modelling, SARS-CoV-2",

author = "\{Tahir ul Qamar\}, Muhammad and Alqahtani, \{Safar M.\} and Alamri, \{Mubarak A.\} and Chen, \{Ling Ling\}",

note = "Publisher Copyright: {\textcopyright} 2020 Xi'an Jiaotong University",

year = "2020",

month = aug,

doi = "10.1016/j.jpha.2020.03.009",

language = "English",

volume = "10",

pages = "313--319",

journal = "Journal of Pharmaceutical Analysis",

issn = "2095-1779",

publisher = "Xi'an Jiaotong University",

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T1 - Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants

AU - Tahir ul Qamar, Muhammad

AU - Alqahtani, Safar M.

AU - Alamri, Mubarak A.

AU - Chen, Ling Ling

PY - 2020/8

Y1 - 2020/8

N2 - The recent pandemic of coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 has raised global health concerns. The viral 3-chymotrypsin-like cysteine protease (3CLpro) enzyme controls coronavirus replication and is essential for its life cycle. 3CLpro is a proven drug discovery target in the case of severe acute respiratory syndrome coronavirus (SARS-CoV) and Middle East respiratory syndrome coronavirus (MERS-CoV). Recent studies revealed that the genome sequence of SARS-CoV-2 is very similar to that of SARS-CoV. Therefore, herein, we analysed the 3CLpro sequence, constructed its 3D homology model, and screened it against a medicinal plant library containing 32,297 potential anti-viral phytochemicals/traditional Chinese medicinal compounds. Our analyses revealed that the top nine hits might serve as potential anti- SARS-CoV-2 lead molecules for further optimisation and drug development process to combat COVID-19.

AB - The recent pandemic of coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 has raised global health concerns. The viral 3-chymotrypsin-like cysteine protease (3CLpro) enzyme controls coronavirus replication and is essential for its life cycle. 3CLpro is a proven drug discovery target in the case of severe acute respiratory syndrome coronavirus (SARS-CoV) and Middle East respiratory syndrome coronavirus (MERS-CoV). Recent studies revealed that the genome sequence of SARS-CoV-2 is very similar to that of SARS-CoV. Therefore, herein, we analysed the 3CLpro sequence, constructed its 3D homology model, and screened it against a medicinal plant library containing 32,297 potential anti-viral phytochemicals/traditional Chinese medicinal compounds. Our analyses revealed that the top nine hits might serve as potential anti- SARS-CoV-2 lead molecules for further optimisation and drug development process to combat COVID-19.

KW - Coronavirus

KW - COVID-19

KW - Molecular docking

KW - Molecular dynamics simulation

KW - Natural products

KW - Protein homology modelling

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