tetano
Editor, Senior Moderator
Infect Disord Drug Targets
. 2020 Dec 7.
doi: 10.2174/1871526520666201207124408. Online ahead of print.
Evaluation of the Binding Affinity of Anti-Viral Drugs against Main Protease of SARS-CoV-2 through a Molecular Docking Study
Milon Mondal[SUP] 1 [/SUP], Chandan Sarkar[SUP] 1 [/SUP], Sarmin Jamaddar[SUP] 1 [/SUP], Abul Bashar Ripon Khalipha[SUP] 1 [/SUP], Muhammad Torequl Islam[SUP] 1 [/SUP], Azmi Mahafzah[SUP] 2 [/SUP], Mohammad S Mubarak[SUP] 3 [/SUP]
Affiliations
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 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 SARSCoV-2.
Keywords: Auto Dock; COVID-19; SARS-CoV-2; antiviral drugs; molecular modeling; protease inhibitors.
. 2020 Dec 7.
doi: 10.2174/1871526520666201207124408. Online ahead of print.
Evaluation of the Binding Affinity of Anti-Viral Drugs against Main Protease of SARS-CoV-2 through a Molecular Docking Study
Milon Mondal[SUP] 1 [/SUP], Chandan Sarkar[SUP] 1 [/SUP], Sarmin Jamaddar[SUP] 1 [/SUP], Abul Bashar Ripon Khalipha[SUP] 1 [/SUP], Muhammad Torequl Islam[SUP] 1 [/SUP], Azmi Mahafzah[SUP] 2 [/SUP], Mohammad S Mubarak[SUP] 3 [/SUP]
Affiliations
- PMID: 33292147
- DOI: 10.2174/1871526520666201207124408
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 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 SARSCoV-2.
Keywords: Auto Dock; COVID-19; SARS-CoV-2; antiviral drugs; molecular modeling; protease inhibitors.