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Molecular Docking Reveals Ivermectin and Remdesivir as Potential Repurposed Drugs Against SARS-CoV-2
Eweas et al., Frontiers in Microbiology, doi:10.3389/fmicb.2020.592908
Eweas et al., Molecular Docking Reveals Ivermectin and Remdesivir as Potential Repurposed Drugs Against SARS-CoV-2, Frontiers in Microbiology, doi:10.3389/fmicb.2020.592908
Jan 2021   Source   PDF  
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Molecular docking analysis showing that ivermectin efficiently binds to the viral S protein as well as the human cell surface receptors ACE-2 and TMPRSS2; therefore, it might be involved in inhibiting the entry of the virus into the host cell. It also binds to Mpro and PLpro of SARS-CoV-2; therefore, it might play a role in preventing the post-translational processing of viral polyproteins. The highly efficient binding of ivermectin to the viral N phosphoprotein and nsp14 is suggestive of its role in inhibiting viral replication and assembly.
Eweas et al., 25 Jan 2021, peer-reviewed, 3 authors.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
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Abstract: ORIGINAL RESEARCH published: 25 January 2021 doi: 10.3389/fmicb.2020.592908 Molecular Docking Reveals Ivermectin and Remdesivir as Potential Repurposed Drugs Against SARS-CoV-2 Ahmad F. Eweas 1,2 , Amr A. Alhossary 3 and Ahmed S. Abdel-Moneim 4* 1 Department of Pharmaceutical and Medicinal Chemistry, National Research Centre, Cairo, Egypt, 2 Department of Science, University of Technology and Applied Sciences Rustaq, Rustaq, Oman, 3 Rehabilitation Research Institute of Singapore, Nanyang Technological University, Singapore, Singapore, 4 Microbiology Department, Virology Division, College of Medicine, Taif University, Taif, Saudi Arabia Edited by: Michael Nevels, University of St Andrews, United Kingdom Reviewed by: Osmair Oliveira, Federal Institute of São Paulo, Brazil Shradha Khater, Indian Institute of Technology Bombay, India *Correspondence: Ahmed S. Abdel-Moneim; Specialty section: This article was submitted to Virology, a section of the journal Frontiers in Microbiology Received: 21 August 2020 Accepted: 24 December 2020 Published: 25 January 2021 Citation: Eweas AF, Alhossary AA and Abdel-Moneim AS (2021) Molecular Docking Reveals Ivermectin and Remdesivir as Potential Repurposed Drugs Against SARS-CoV-2. Front. Microbiol. 11:592908. doi: 10.3389/fmicb.2020.592908 SARS-CoV-2 is a newly emerged coronavirus that causes a respiratory disease with variable severity and fatal consequences. It was first reported in Wuhan and subsequently caused a global pandemic. The viral spike protein binds with the ACE2 cell surface receptor for entry, while TMPRSS2 triggers its membrane fusion. In addition, RNA dependent RNA polymerase (RdRp), 30 –50 exoribonuclease (nsp14), viral proteases, N, and M proteins are important in different stages of viral replication. Accordingly, they are attractive targets for different antiviral therapeutic agents. Although many antiviral agents have been used in different clinical trials and included in different treatment protocols, the mode of action against SARS-CoV-2 is still not fully understood. Different potential repurposed drugs, including, chloroquine, hydroxychloroquine, ivermectin, remdesivir, and favipiravir, were screened in the present study. Molecular docking of these drugs with different SARS-CoV-2 target proteins, including spike and membrane proteins, RdRp, nucleoproteins, viral proteases, and nsp14, was performed. Moreover, the binding affinities of the human ACE-2 receptor and TMPRSS2 to the different drugs were evaluated. Molecular dynamics simulation and MM-PBSA calculation were also conducted. Ivermectin and remdesivir were found to be the most promising drugs. Our results suggest that both these drugs utilize different mechanisms at the entry and post-entry stages and could be considered potential inhibitors of SARS-CoV-2 replication. Keywords: antiviral, chloroquine/hydroxychloroquine, COVID-19, coronavirus disease, favipiravir, ivermectin, remdesivir (GS-5734), SARS-CoV-2
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