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Inhibition of SARS-CoV-2 3CL protease by the anti-viral chimeric protein RetroMAD1

COVID-19 results from SARS-CoV-2, which mutates frequently, challenging current treatments. Therefore, it is critical to develop new therapeutic drugs against this disease. This study explores the interaction between SARS-CoV-2 3CLpro and RetroMAD1, a well-characterized coronavirus protein and poten...

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Main Authors: Chan, Lee-Chin, Mat Yassim, Aini Syahida, Ahmad Fuaad, Abdullah Al Hadi, Leow, Thean Chor, Sabri, Suriana, Radin Yahaya, Radin Shafierul, Abu Bakar, Awang Muhammad Sagaf
Format: Article
Published: Nature Research 2023
Online Access:http://psasir.upm.edu.my/id/eprint/110356/
https://www.nature.com/articles/s41598-023-47511-z?error=cookies_not_supported&code=c6e450e7-4bbd-44af-ad7c-a9ed05a4a4fe
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spelling my.upm.eprints.1103562024-09-04T07:46:46Z http://psasir.upm.edu.my/id/eprint/110356/ Inhibition of SARS-CoV-2 3CL protease by the anti-viral chimeric protein RetroMAD1 Chan, Lee-Chin Mat Yassim, Aini Syahida Ahmad Fuaad, Abdullah Al Hadi Leow, Thean Chor Sabri, Suriana Radin Yahaya, Radin Shafierul Abu Bakar, Awang Muhammad Sagaf COVID-19 results from SARS-CoV-2, which mutates frequently, challenging current treatments. Therefore, it is critical to develop new therapeutic drugs against this disease. This study explores the interaction between SARS-CoV-2 3CLpro and RetroMAD1, a well-characterized coronavirus protein and potential drug target, using in-silico methods. The analysis through the HDOCK server showed stable complex formation with a binding energy of -12.3, the lowest among reference drugs. The RetroMAD1-3CLpro complex underwent a 100 ns molecular dynamics simulation (MDS) in an explicit solvation system, generating various trajectories, including RMSD, RMSF, hydrogen bonding, radius of gyration, and ligand binding energy. MDS results confirmed intact interactions within the RetroMAD1-3CLpro complex during simulations. In vitro experiments validated RetroMAD1's ability to inhibit 3CLpro enzyme activity and prevent SARS-CoV-2 infection in human bronchial cells. RetroMAD1 exhibited antiviral efficacy comparable to Remdesivir without cytotoxicity at effective concentrations. These results suggest RetroMAD1 as a potential drug candidate against SARS-CoV-2, warranting further in vivo and clinical studies to assess its efficiency. Nature Research 2023-11 Article PeerReviewed Chan, Lee-Chin and Mat Yassim, Aini Syahida and Ahmad Fuaad, Abdullah Al Hadi and Leow, Thean Chor and Sabri, Suriana and Radin Yahaya, Radin Shafierul and Abu Bakar, Awang Muhammad Sagaf (2023) Inhibition of SARS-CoV-2 3CL protease by the anti-viral chimeric protein RetroMAD1. Scientific Reports, 13 (1). pp. 1-13. ISSN 2045-2322 https://www.nature.com/articles/s41598-023-47511-z?error=cookies_not_supported&code=c6e450e7-4bbd-44af-ad7c-a9ed05a4a4fe 10.1038/s41598-023-47511-z
institution Universiti Putra Malaysia
building UPM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Putra Malaysia
content_source UPM Institutional Repository
url_provider http://psasir.upm.edu.my/
description COVID-19 results from SARS-CoV-2, which mutates frequently, challenging current treatments. Therefore, it is critical to develop new therapeutic drugs against this disease. This study explores the interaction between SARS-CoV-2 3CLpro and RetroMAD1, a well-characterized coronavirus protein and potential drug target, using in-silico methods. The analysis through the HDOCK server showed stable complex formation with a binding energy of -12.3, the lowest among reference drugs. The RetroMAD1-3CLpro complex underwent a 100 ns molecular dynamics simulation (MDS) in an explicit solvation system, generating various trajectories, including RMSD, RMSF, hydrogen bonding, radius of gyration, and ligand binding energy. MDS results confirmed intact interactions within the RetroMAD1-3CLpro complex during simulations. In vitro experiments validated RetroMAD1's ability to inhibit 3CLpro enzyme activity and prevent SARS-CoV-2 infection in human bronchial cells. RetroMAD1 exhibited antiviral efficacy comparable to Remdesivir without cytotoxicity at effective concentrations. These results suggest RetroMAD1 as a potential drug candidate against SARS-CoV-2, warranting further in vivo and clinical studies to assess its efficiency.
format Article
author Chan, Lee-Chin
Mat Yassim, Aini Syahida
Ahmad Fuaad, Abdullah Al Hadi
Leow, Thean Chor
Sabri, Suriana
Radin Yahaya, Radin Shafierul
Abu Bakar, Awang Muhammad Sagaf
spellingShingle Chan, Lee-Chin
Mat Yassim, Aini Syahida
Ahmad Fuaad, Abdullah Al Hadi
Leow, Thean Chor
Sabri, Suriana
Radin Yahaya, Radin Shafierul
Abu Bakar, Awang Muhammad Sagaf
Inhibition of SARS-CoV-2 3CL protease by the anti-viral chimeric protein RetroMAD1
author_facet Chan, Lee-Chin
Mat Yassim, Aini Syahida
Ahmad Fuaad, Abdullah Al Hadi
Leow, Thean Chor
Sabri, Suriana
Radin Yahaya, Radin Shafierul
Abu Bakar, Awang Muhammad Sagaf
author_sort Chan, Lee-Chin
title Inhibition of SARS-CoV-2 3CL protease by the anti-viral chimeric protein RetroMAD1
title_short Inhibition of SARS-CoV-2 3CL protease by the anti-viral chimeric protein RetroMAD1
title_full Inhibition of SARS-CoV-2 3CL protease by the anti-viral chimeric protein RetroMAD1
title_fullStr Inhibition of SARS-CoV-2 3CL protease by the anti-viral chimeric protein RetroMAD1
title_full_unstemmed Inhibition of SARS-CoV-2 3CL protease by the anti-viral chimeric protein RetroMAD1
title_sort inhibition of sars-cov-2 3cl protease by the anti-viral chimeric protein retromad1
publisher Nature Research
publishDate 2023
url http://psasir.upm.edu.my/id/eprint/110356/
https://www.nature.com/articles/s41598-023-47511-z?error=cookies_not_supported&code=c6e450e7-4bbd-44af-ad7c-a9ed05a4a4fe
_version_ 1811686066097225728
score 13.211869

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