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...
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| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Penerbit Universiti Kebangsaan Malaysia
2021
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| Online Access: | http://journalarticle.ukm.my/17423/1/26.pdf http://journalarticle.ukm.my/17423/ https://www.ukm.my/jsm/malay_journals/jilid50bil5_2021/KandunganJilid50Bil5_2021.html |
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| Summary: | 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. |
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