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...
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English English |
| Published: |
Springer Nature
2023
|
| Subjects: | |
| Online Access: | http://umpir.ump.edu.my/id/eprint/38185/ http://umpir.ump.edu.my/id/eprint/38185/1/Identifcation%20of%20Pyrazole%20Derivatives%20of%20Usnic%20Acid%20as%20Novel%20Inhibitor.pdf http://umpir.ump.edu.my/id/eprint/38185/2/Identification%20of%20pyrazole%20derivatives%20of%20usnic%20acid%20as%20novel%20inhibitor%20.pdf |
| _version_ | 1848825443285729280 |
|---|---|
| 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 |
| building | UMP Institutional Repository |
| collection | Online Access |
| 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. |
| first_indexed | 2025-11-15T03:29:00Z |
| format | Article |
| id | ump-38185 |
| institution | Universiti Malaysia Pahang |
| institution_category | Local University |
| language | English English |
| last_indexed | 2025-11-15T03:29:00Z |
| publishDate | 2023 |
| publisher | Springer Nature |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | ump-381852023-08-01T03:57:34Z http://umpir.ump.edu.my/id/eprint/38185/ 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 Q Science (General) RA Public aspects of medicine 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 Nature 2023-02 Article PeerReviewed pdf en http://umpir.ump.edu.my/id/eprint/38185/1/Identifcation%20of%20Pyrazole%20Derivatives%20of%20Usnic%20Acid%20as%20Novel%20Inhibitor.pdf pdf en http://umpir.ump.edu.my/id/eprint/38185/2/Identification%20of%20pyrazole%20derivatives%20of%20usnic%20acid%20as%20novel%20inhibitor%20.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 (ahead of print). pp. 1-11. ISSN 1559-0305. (In Press / Online First) (In Press / Online First) https://doi.org/10.1007/s12033-023-00667-5 https://doi.org/10.1007/s12033-023-00667-5 |
| spellingShingle | Q Science (General) RA Public aspects of medicine 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 |
| title | 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_short | 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 |
| topic | Q Science (General) RA Public aspects of medicine TP Chemical technology |
| url | http://umpir.ump.edu.my/id/eprint/38185/ http://umpir.ump.edu.my/id/eprint/38185/ http://umpir.ump.edu.my/id/eprint/38185/ http://umpir.ump.edu.my/id/eprint/38185/1/Identifcation%20of%20Pyrazole%20Derivatives%20of%20Usnic%20Acid%20as%20Novel%20Inhibitor.pdf http://umpir.ump.edu.my/id/eprint/38185/2/Identification%20of%20pyrazole%20derivatives%20of%20usnic%20acid%20as%20novel%20inhibitor%20.pdf |