Microscopic interactions between ivermectin and key human and viral proteins involved in SARS-CoV-2 infection
Francés-Monerris et al.,
Microscopic interactions between ivermectin and key human and viral proteins involved in SARS-CoV-2 infection,
Physical Chemistry Chemical Physics, doi:10.1039/D1CP02967C
In Silico molecular dynamics study showing that ACE2 and ACE2/RBD aggregates form persistent interactions with ivermectin.
Francés-Monerris et al., 5 Oct 2021, peer-reviewed, 8 authors.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
Abstract: PCCP
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Published on 05 October 2021.
Cite this: Phys. Chem. Chem. Phys.,
2021, 23, 22957
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Microscopic interactions between ivermectin
and key human and viral proteins involved in
SARS-CoV-2 infection†
Antonio Francés-Monerris, *ab Cristina Garcı́a-Iriepa,
Cécilia Hognon, a Tom Miclot,af Giampaolo Barone,
and Marco Marazzi *cd
f
*cd Isabel Iriepa,
Antonio Monari
ce
*ag
The identification of chemical compounds able to bind specific sites of the human/viral proteins
involved in the SARS-CoV-2 infection cycle is a prerequisite to design effective antiviral drugs. Here we
conduct a molecular dynamics study with the aim to assess the interactions of ivermectin, an
antiparasitic drug with broad-spectrum antiviral activity, with the human Angiotensin-Converting
Enzyme 2 (ACE2), the viral 3CLpro and PLpro proteases, and the viral SARS Unique Domain (SUD). The
Received 30th June 2021,
Accepted 4th October 2021
drug/target interactions have been characterized in silico by describing the nature of the non-covalent
DOI: 10.1039/d1cp02967c
interactions found and by measuring the extent of their time duration along the MD simulation. Results
reveal that the ACE2 protein and the ACE2/RBD aggregates form the most persistent interactions with
rsc.li/pccp
ivermectin, while the binding with the remaining viral proteins is more limited and unspecific.
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