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Identification of pyrazole derivatives of Usnic Acid as Novel Inhibitor of SARS‑CoV‑2 main protease through virtual screening approaches

The infection produced by the SARS-CoV-2 virus remains a significant health crisis worldwide. The lack of specific medications for COVID-19 necessitates a concerted effort to find the much-desired therapies for this condition. The main protease (Mpro) of SARS-CoV-2 is a promising target, vital for v...

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Main Authors: Roney, Miah, Singh, Gagandeep, Huq, A. K.M.Moyeenul, Forid, Md Shaekh, Wan Maznah, Wan Ishak, Rullah, Kamal, Mohd Fadhlizil Fasihi, Mohd Aluwi, Saiful Nizam, Tajuddin
Format: Article
Language:English
English
Published: Springer 2023
Subjects:
HD28 Management. Industrial Management
Q Science (General)
T Technology (General)
TA Engineering (General). Civil engineering (General)
TP Chemical technology
Online Access:http://umpir.ump.edu.my/id/eprint/38632/1/Identification%20of%20pyrazole%20derivatives%20of%20usnic%20acid%20as%20novel%20inhibitor.pdf
http://umpir.ump.edu.my/id/eprint/38632/2/Identification%20of%20pyrazole%20derivatives%20of%20Usnic%20Acid%20as%20Novel%20Inhibitor%20of%20SARS%E2%80%91CoV%E2%80%912_ABS.pdf
http://umpir.ump.edu.my/id/eprint/38632/
https://doi.org/10.1007/s12033-023-00667-5
https://doi.org/10.1007/s12033-023-00667-5
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spelling my.ump.umpir.386322023-10-31T08:00:54Z http://umpir.ump.edu.my/id/eprint/38632/ Identification of pyrazole derivatives of Usnic Acid as Novel Inhibitor of SARS‑CoV‑2 main protease through virtual screening approaches Roney, Miah Singh, Gagandeep Huq, A. K.M.Moyeenul Forid, Md Shaekh Wan Maznah, Wan Ishak Rullah, Kamal Mohd Fadhlizil Fasihi, Mohd Aluwi Saiful Nizam, Tajuddin HD28 Management. Industrial Management Q Science (General) T Technology (General) TA Engineering (General). Civil engineering (General) TP Chemical technology The infection produced by the SARS-CoV-2 virus remains a significant health crisis worldwide. The lack of specific medications for COVID-19 necessitates a concerted effort to find the much-desired therapies for this condition. The main protease (Mpro) of SARS-CoV-2 is a promising target, vital for virus replication and transcription. In this study, fifty pyrazole derivatives were tested for their pharmacokinetics and drugability, resulting in eight hit compounds. Subsequent molecular docking simulations on SARS-CoV-2 main protease afforded two lead compounds with strong affinity at the active site. Additionally, the molecular dynamics (MD) simulations of lead compounds (17 and 39), along with binding free energy calculations, were accomplished to validate the stability of the docked complexes and the binding poses achieved in docking experiments. Based on these findings, compound 17 and 39, with their favorable projected pharmacokinetics and pharmacological characteristics, are the proposed potential antiviral candidates which require further investigation to be used as anti-SARS-CoV-2 medication. Springer 2023 Article PeerReviewed pdf en http://umpir.ump.edu.my/id/eprint/38632/1/Identification%20of%20pyrazole%20derivatives%20of%20usnic%20acid%20as%20novel%20inhibitor.pdf pdf en http://umpir.ump.edu.my/id/eprint/38632/2/Identification%20of%20pyrazole%20derivatives%20of%20Usnic%20Acid%20as%20Novel%20Inhibitor%20of%20SARS%E2%80%91CoV%E2%80%912_ABS.pdf Roney, Miah and Singh, Gagandeep and Huq, A. K.M.Moyeenul and Forid, Md Shaekh and Wan Maznah, Wan Ishak and Rullah, Kamal and Mohd Fadhlizil Fasihi, Mohd Aluwi and Saiful Nizam, Tajuddin (2023) Identification of pyrazole derivatives of Usnic Acid as Novel Inhibitor of SARS‑CoV‑2 main protease through virtual screening approaches. Molecular Biotechnology, Ahead of print. pp. 1-11. ISSN 1073-6085. (Published) https://doi.org/10.1007/s12033-023-00667-5 https://doi.org/10.1007/s12033-023-00667-5
institution Universiti Malaysia Pahang Al-Sultan Abdullah
building UMPSA Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Pahang Al-Sultan Abdullah
content_source UMPSA Institutional Repository
url_provider http://umpir.ump.edu.my/
language English
English
topic HD28 Management. Industrial Management
Q Science (General)
T Technology (General)
TA Engineering (General). Civil engineering (General)
TP Chemical technology
spellingShingle HD28 Management. Industrial Management
Q Science (General)
T Technology (General)
TA Engineering (General). Civil engineering (General)
TP Chemical technology
Roney, Miah
Singh, Gagandeep
Huq, A. K.M.Moyeenul
Forid, Md Shaekh
Wan Maznah, Wan Ishak
Rullah, Kamal
Mohd Fadhlizil Fasihi, Mohd Aluwi
Saiful Nizam, Tajuddin
Identification of pyrazole derivatives of Usnic Acid as Novel Inhibitor of SARS‑CoV‑2 main protease through virtual screening approaches
description The infection produced by the SARS-CoV-2 virus remains a significant health crisis worldwide. The lack of specific medications for COVID-19 necessitates a concerted effort to find the much-desired therapies for this condition. The main protease (Mpro) of SARS-CoV-2 is a promising target, vital for virus replication and transcription. In this study, fifty pyrazole derivatives were tested for their pharmacokinetics and drugability, resulting in eight hit compounds. Subsequent molecular docking simulations on SARS-CoV-2 main protease afforded two lead compounds with strong affinity at the active site. Additionally, the molecular dynamics (MD) simulations of lead compounds (17 and 39), along with binding free energy calculations, were accomplished to validate the stability of the docked complexes and the binding poses achieved in docking experiments. Based on these findings, compound 17 and 39, with their favorable projected pharmacokinetics and pharmacological characteristics, are the proposed potential antiviral candidates which require further investigation to be used as anti-SARS-CoV-2 medication.
format Article
author Roney, Miah
Singh, Gagandeep
Huq, A. K.M.Moyeenul
Forid, Md Shaekh
Wan Maznah, Wan Ishak
Rullah, Kamal
Mohd Fadhlizil Fasihi, Mohd Aluwi
Saiful Nizam, Tajuddin
author_facet Roney, Miah
Singh, Gagandeep
Huq, A. K.M.Moyeenul
Forid, Md Shaekh
Wan Maznah, Wan Ishak
Rullah, Kamal
Mohd Fadhlizil Fasihi, Mohd Aluwi
Saiful Nizam, Tajuddin
author_sort Roney, Miah
title Identification of pyrazole derivatives of Usnic Acid as Novel Inhibitor of SARS‑CoV‑2 main protease through virtual screening approaches
title_short Identification of pyrazole derivatives of Usnic Acid as Novel Inhibitor of SARS‑CoV‑2 main protease through virtual screening approaches
title_full Identification of pyrazole derivatives of Usnic Acid as Novel Inhibitor of SARS‑CoV‑2 main protease through virtual screening approaches
title_fullStr Identification of pyrazole derivatives of Usnic Acid as Novel Inhibitor of SARS‑CoV‑2 main protease through virtual screening approaches
title_full_unstemmed Identification of pyrazole derivatives of Usnic Acid as Novel Inhibitor of SARS‑CoV‑2 main protease through virtual screening approaches
title_sort identification of pyrazole derivatives of usnic acid as novel inhibitor of sars‑cov‑2 main protease through virtual screening approaches
publisher Springer
publishDate 2023
url http://umpir.ump.edu.my/id/eprint/38632/1/Identification%20of%20pyrazole%20derivatives%20of%20usnic%20acid%20as%20novel%20inhibitor.pdf
http://umpir.ump.edu.my/id/eprint/38632/2/Identification%20of%20pyrazole%20derivatives%20of%20Usnic%20Acid%20as%20Novel%20Inhibitor%20of%20SARS%E2%80%91CoV%E2%80%912_ABS.pdf
http://umpir.ump.edu.my/id/eprint/38632/
https://doi.org/10.1007/s12033-023-00667-5
https://doi.org/10.1007/s12033-023-00667-5
_version_ 1822923705645268992
score 13.235362

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