Evaluation of the Binding Affinity of Anti-Viral Drugs against Main Protease of SARS-CoV-2 Through a Molecular Docking Study

Title:Evaluation of the Binding Affinity of Anti-Viral Drugs against Main Protease of SARS-CoV-2 Through a Molecular Docking Study

Volume: 21 Issue: 7

Author(s): Milon Mondal, Chandan Sarkar, Sarmin Jamaddar, Abul B. R. Khalipha, Muhammad Torequl Islam, Azmi Mahafzah and Mohammad S. Mubarak*

Affiliation:

• Department of Chemistry, The University of Jordan, Amman 11942,Jordan

Keywords: COVID-19, SARS-CoV-2, protease inhibitors, antiviral drugs, auto dock, molecular modeling.

Abstract: Background: Coronavirus disease 2019 (COVID-19) is a life intimidating viral infection caused by a positive sense RNA virus belonging to the Coronaviridae family, named severe acute respiratory distress syndrome coronavirus 2 (SARA-CoV-2). Since its outbreak in December 2019, the pandemic has spread to more than 200 countries, infected more than 26 million, and claimed the lives of more than 800,000 people. As a disease, COVID-19 can lead to severe and occasionally fatal respiratory problems in humans. Infection with this virus is associated with fever, cough, dyspnea, and muscle aches, and it may progress to pneumonia, multiple organ failure, and death. To date, there is no specific antiviral treatment against this virus. However, the main viral protease has been recently discovered and it is regarded as an appropriate target for antiviral agents in the search for the treatment of COVID-19, due to its pivotal role in polyproteins processing during viral replication.

Aim: Consequently, this study intends to evaluate the effectiveness of FDA-approved anti-viral drugs against SARA-CoV-2 through a molecular docking study.

Methods: AutoDock Vina in PyRx platform was used for docking analysis against the main viral protease (Mpro) (PDB ID 6LU7), and Computed Atlas of Surface Topography of proteins (CASTp 3.0) was applied for detecting and characterizing cavities, pockets, and channels of this protein structure.

Results: Results revealed that among the conventional antiviral drugs, the protease inhibitors, lopinavir, amprenavir, indinavir, maraviroc, saquinavir, and daclatasvir showed high binding affinity and interacted with amino acid residues of the binding site.

Conclusion: In conclusion, protease inhibitors may be effective potential antiviral agents against Mpro to combat SARS-CoV-2.

Cite this article as:

Mondal Milon , Sarkar Chandan , Jamaddar Sarmin , Khalipha B. R. Abul , Islam Torequl Muhammad, Mahafzah Azmi and Mubarak S. Mohammad *, Evaluation of the Binding Affinity of Anti-Viral Drugs against Main Protease of SARS-CoV-2 Through a Molecular Docking Study, Infectious Disorders - Drug Targets 2021; 21 (7) : e160921188777 . https://dx.doi.org/10.2174/1871526520666201207124408