Molecular docking unveils prospective inhibitors for the SARS-COV-2 main protease

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


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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.

Item Type:Article
Keywords:Antivirals; Coronavirus library; COVID-19; SARS-CoV-2; Virtual screening
Journal:Sains Malaysiana
ID Code:17423
Deposited By: ms aida -
Deposited On:09 Sep 2021 06:49
Last Modified:14 Sep 2021 03:17

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