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.
View Article Online
Published on 05 October 2021.
Cite this: Phys. Chem. Chem. Phys.,
2021, 23, 22957
View Journal | View Issue
Microscopic interactions between ivermectin
and key human and viral proteins involved in
Antonio Francés-Monerris, *ab Cristina Garcı́a-Iriepa,
Cécilia Hognon, a Tom Miclot,af Giampaolo Barone,
and Marco Marazzi *cd
*cd Isabel Iriepa,
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
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
ivermectin, while the binding with the remaining viral proteins is more limited and unspecific.
Please send us corrections, updates, or comments. Vaccines and
treatments are complementary. All practical, effective, and safe means should
be used based on risk/benefit analysis. No treatment, vaccine, or intervention
is 100% available and effective for all current and future variants. We do not
provide medical advice. Before taking any medication, consult a qualified
physician who can provide personalized advice and details of risks and
benefits based on your medical history and situation. FLCCC
provide treatment protocols.