Ivermectin as a promising RNA-dependent RNA polymerase inhibitor and a therapeutic drug against SARS-CoV2: Evidence from in silico studies
, Ivermectin as a promising RNA-dependent RNA polymerase inhibitor and a therapeutic drug against SARS-CoV2:..
, , A., Research Square, doi:10.21203/rs.3.rs-73308/v1 (Preprint)
In Silico study showing high binding affinity of ivermectin with SARS-CoV-2 RNA-dependent RNA polymerase, suggesting ivermectin as an inhibitor of RdRp.
Swargiary et al., 9 Sep 2020, preprint, 1 author.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
Abstract: Ivermectin as a promising RNA-dependent RNA
polymerase inhibitor and a therapeutic drug against
SARS-CoV2: Evidence from in silico studies
Ananta Swargiary ( firstname.lastname@example.org )
Department of Zoology, Bodoland University https://orcid.org/0000-0001-9594-3666
Keywords: COVID-19, SARS-CoV2, ivermectin, RdRp, Docking
License: This work is licensed under a Creative Commons Attribution 4.0 International License.
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Purpose: COVID-19, caused by SARS-CoV2 virus is a contagious disease affecting millions of lives
throughout the globe. Currently, there are no clinically approved drugs for SARS-CoV2 although some
drugs are undergoing clinical trials. The present study investigates the binding property of ivermectin on
four important drug targets, spike protein, RNA-dependent RNA polymerase, 3-chymotrypsin- and papainlike proteases of SARS-CoV2.
Methods: The 3D structure of ivermectin along with known antiviral drug lopinavir, simeprevir and four
nucleotides ATP, GTP, CTP, and UTP were
tools. After proper processing and grid formation, docking was carried out in AutoDock vina. Furthermore,
the co-crystallized RNA and its binding interactions with RdRp were studied using various visualization
tools including Discovery studio.
Results: Docking study showed that ivermectin is the best binding drug compared to lopinavir and
simeprevir. The best binding interaction was found to be -9.7kcal/mol with RdRp suggesting potential
inhibitor of the protein. Twenty-one amino acid residues of RdRp were found to interact with ivermectin
including the catalytic residue Asp760. Furthermore, RNA-RdRp complex revealed that the catalytic active
residues Ser759 and Asp760 of RdRp formed strong interactions with RNA chain. Binding of ivermectin in
the active site of RdRp make clash with the nucleotides of RNA chain suggesting the possible inhibition
Conclusions: The present study suggests ivermectin as a potential inhibitor of RdRp which may be crucial
to combat the SARS-CoV2.
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