Molecular docking unveils prospective inhibitors for the SARS-COV-2 main protease
The recent emergence of a novel coronavirus strain (SARS-CoV-2) has stimulated global efforts to identify potential drugs that target proteins expressed by this novel coronavirus. Among these, the main protease of SARS-CoV-2 (3CL-protease (3CLPro), also known as (MPro) is one of the best choices f...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Penerbit Universiti Kebangsaan Malaysia
2021
|
| Online Access: | http://journalarticle.ukm.my/17423/ http://journalarticle.ukm.my/17423/1/26.pdf |
| _version_ | 1848814311346012160 |
|---|---|
| author | Ahmad, Fawad Ikram, Saima Ahmad, Jamshaid ur Rehman, Irshad Khattak, Saeed Ullah Butt, Sadia Mushtaq, Maryam |
| author_facet | Ahmad, Fawad Ikram, Saima Ahmad, Jamshaid ur Rehman, Irshad Khattak, Saeed Ullah Butt, Sadia Mushtaq, Maryam |
| author_sort | Ahmad, Fawad |
| building | UKM Institutional Repository |
| collection | Online Access |
| description | The recent emergence of a novel coronavirus strain (SARS-CoV-2) has stimulated global efforts to identify potential
drugs that target proteins expressed by this novel coronavirus. Among these, the main protease of SARS-CoV-2 (3CL-protease (3CLPro), also known as (MPro) is one of the best choices for the scientists to target. 3CLPro is involved in the
processing of polyproteins into mature non-structural viral proteins. An X-ray crystallographic structure (PDB ID 6LU7)
of this protein was obtained from the PDB database. ChemDiv libraries of ~80,000 antiviral and ~13,000 coronavirus-targeting molecules were screened against the 3D structure of 3CLPro of SARS-CoV-2. We have identified a panel of
molecules that showed an activity and potentially block the active site of the SARS-CoV-2 main protease. These
molecules can be investigated further to develop effective virus-inhibiting molecules to treat this highly distressing
disease, causing extreme unrest across the globe. |
| first_indexed | 2025-11-15T00:32:04Z |
| format | Article |
| id | oai:generic.eprints.org:17423 |
| institution | Universiti Kebangasaan Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T00:32:04Z |
| publishDate | 2021 |
| publisher | Penerbit Universiti Kebangsaan Malaysia |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | oai:generic.eprints.org:174232021-09-14T03:17:07Z http://journalarticle.ukm.my/17423/ Molecular docking unveils prospective inhibitors for the SARS-COV-2 main protease Ahmad, Fawad Ikram, Saima Ahmad, Jamshaid ur Rehman, Irshad Khattak, Saeed Ullah Butt, Sadia Mushtaq, Maryam The recent emergence of a novel coronavirus strain (SARS-CoV-2) has stimulated global efforts to identify potential drugs that target proteins expressed by this novel coronavirus. Among these, the main protease of SARS-CoV-2 (3CL-protease (3CLPro), also known as (MPro) is one of the best choices for the scientists to target. 3CLPro is involved in the processing of polyproteins into mature non-structural viral proteins. An X-ray crystallographic structure (PDB ID 6LU7) of this protein was obtained from the PDB database. ChemDiv libraries of ~80,000 antiviral and ~13,000 coronavirus-targeting molecules were screened against the 3D structure of 3CLPro of SARS-CoV-2. We have identified a panel of molecules that showed an activity and potentially block the active site of the SARS-CoV-2 main protease. These molecules can be investigated further to develop effective virus-inhibiting molecules to treat this highly distressing disease, causing extreme unrest across the globe. Penerbit Universiti Kebangsaan Malaysia 2021-05 Article PeerReviewed application/pdf en http://journalarticle.ukm.my/17423/1/26.pdf Ahmad, Fawad and Ikram, Saima and Ahmad, Jamshaid and ur Rehman, Irshad and Khattak, Saeed Ullah and Butt, Sadia and Mushtaq, Maryam (2021) Molecular docking unveils prospective inhibitors for the SARS-COV-2 main protease. Sains Malaysiana, 50 (5). pp. 1473-1484. ISSN 0126-6039 https://www.ukm.my/jsm/malay_journals/jilid50bil5_2021/KandunganJilid50Bil5_2021.html |
| spellingShingle | Ahmad, Fawad Ikram, Saima Ahmad, Jamshaid ur Rehman, Irshad Khattak, Saeed Ullah Butt, Sadia Mushtaq, Maryam Molecular docking unveils prospective inhibitors for the SARS-COV-2 main protease |
| title | Molecular docking unveils prospective inhibitors for the SARS-COV-2 main protease |
| title_full | Molecular docking unveils prospective inhibitors for the SARS-COV-2 main protease |
| title_fullStr | Molecular docking unveils prospective inhibitors for the SARS-COV-2 main protease |
| title_full_unstemmed | Molecular docking unveils prospective inhibitors for the SARS-COV-2 main protease |
| title_short | Molecular docking unveils prospective inhibitors for the SARS-COV-2 main protease |
| title_sort | molecular docking unveils prospective inhibitors for the sars-cov-2 main protease |
| url | http://journalarticle.ukm.my/17423/ http://journalarticle.ukm.my/17423/ http://journalarticle.ukm.my/17423/1/26.pdf |