Elucidation of the inhibitory activity of ivermectin with host nuclear importin α and several SARS-CoV-2 targets
Bello et al.,
Elucidation of the inhibitory activity of ivermectin with host nuclear importin α and several SARS-CoV-2..,
Journal of Biomolecular Structure and Dynamics, doi:10.1080/07391102.2021.1911857
In Silico analysis finding that the in vitro activity of ivermectin may explained by acting as an inhibitor of importin-α, dimeric 3CLpro, and Nsp9.
Bello et al., 10 Apr 2021, peer-reviewed, 1 author.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
Abstract: Journal of Biomolecular Structure and Dynamics
ISSN: (Print) (Online) Journal homepage: https://www.tandfonline.com/loi/tbsd20
Elucidation of the inhibitory activity of ivermectin
with host nuclear importin α and several SARSCoV-2 targets
Martiniano Bello
To cite this article: Martiniano Bello (2021): Elucidation of the inhibitory activity of ivermectin with
host nuclear importin α and several SARS-CoV-2 targets, Journal of Biomolecular Structure and
Dynamics, DOI: 10.1080/07391102.2021.1911857
To link to this article: https://doi.org/10.1080/07391102.2021.1911857
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Published online: 10 Apr 2021.
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JOURNAL OF BIOMOLECULAR STRUCTURE AND DYNAMICS
https://doi.org/10.1080/07391102.2021.1911857
Elucidation of the inhibitory activity of ivermectin with host nuclear importin a
and several SARS-CoV-2 targets
Martiniano Bello
~o y Desarrollo de Nuevos Farmacos e Innovacion Biotecnologica de la Escuela Superior de Medicina, Instituto
Laboratorio de Disen
Politecnico Nacional, Ciudad de Mexico, Mexico
Communicated by Ramaswamy H. Sarma
ABSTRACT
ARTICLE HISTORY
Ivermectin (IVM) is an FDA-approved drug that has shown antiviral activity against a wide variety of
viruses in recent years. IVM inhibits the formation of the importin-a/b1 heterodimeric complex responsible for the translocation and replication of various viral species proteins. Also, IVM hampers SARSCoV-2 replication in vitro; however, the molecular mechanism through which IVM inhibits SARS-CoV-2
is not well understood. Previous studies have explored the molecular mechanism through which IVM
inhibits importin-a and several potential targets associated with COVID-19 by using docking
approaches and MD simulations to corroborate the docked complexes. This study explores the energetic and structural properties through which IVM inhibits importin-a and five targets associated with
COVID-19 by using docking and MD simulations combined with the molecular mechanics generalized
Born surface area (MMGBSA) approach. Energetic and structural analysis showed that the main protease 3CLpro reached the most favorable affinity, followed by importin-a and Nsp9, which shared a similar relationship. Therefore, in vitro activity of IVM can be explained by acting as an inhibitor of
importin-a, dimeric 3CLpro, and Nsp9, but mainly over dimeric 3CLpro.
Received 5 February 2021
Accepted 26 March 2021
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