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. 2020 Sep-Oct;34(5):3023-3026.
doi: 10.21873/invivo.12134.

Ivermectin Docks to the SARS-CoV-2 Spike Receptor-binding Domain Attached to ACE2

Steven Lehrer #  1 , Peter H Rheinstein #  2
Affiliations

Ivermectin Docks to the SARS-CoV-2 Spike Receptor-binding Domain Attached to ACE2

Steven Lehrer et al. In Vivo. 2020 Sep-Oct.

Abstract

Background/aim: Coronavirus disease 2019 (COVID-19) is an infectious disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). One drug that has attracted interest is the antiparasitic compound ivermectin, a macrocyclic lactone derived from the bacterium Streptomyces avermitilis. We carried out a docking study to determine if ivermectin might be able to attach to the SARS-CoV-2 spike receptor-binding domain bound with ACE2.

Materials and methods: We used the program AutoDock Vina Extended to perform the docking study.

Results: Ivermectin docked in the region of leucine 91 of the spike and histidine 378 of the ACE2 receptor. The binding energy of ivermectin to the spike-ACE2 complex was -18 kcal/mol and binding constant was 5.8 e-08.

Conclusion: The ivermectin docking we identified may interfere with the attachment of the spike to the human cell membrane. Clinical trials now underway should determine whether ivermectin is an effective treatment for SARS-Cov2 infection.

Keywords: ACE2; COVID-19; ivermectin; spike protein.

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Conflict of interest statement

The Authors declare no conflicts of interest.

Figures

Figure 1
Figure 1. The ivermectin molecule. PubChem CID: 6321424
Figure 2
Figure 2. Ivermectin molecule docked with SARS-CoV-2 spike receptor-binding domain bound with ACE2. Triangle points to viral spike, arrow to ivermectin, star to ACE2 receptor.
Figure 3
Figure 3. Ivermectin molecule docked with SARS-CoV-2 spike receptor-binding domain (left) bound with ACE2 (right) close-up view
Figure 4
Figure 4. Binding affinity (kcal/mol) calculated for 10 docking sites. Only the one site with the highest affinity was a valid position. At the ther 9 no docking occurred.
See this image and copyright information in PMC

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