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 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. This journal is

Frances-Monerris A., Garcia-Iriepa C., Iriepa I., Hognon C., Miclot T., Barone G., et al. (2021). Microscopic interactions between ivermectin and key human and viral proteins involved in SARS-CoV-2 infection. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23(40), 22957-22971 [10.1039/d1cp02967c].

Microscopic interactions between ivermectin and key human and viral proteins involved in SARS-CoV-2 infection

Miclot T.
Membro del Collaboration Group
;
Barone G.
Membro del Collaboration Group
;
2021-10-05

Abstract

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 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. This journal is
5-ott-2021
Frances-Monerris A., Garcia-Iriepa C., Iriepa I., Hognon C., Miclot T., Barone G., et al. (2021). Microscopic interactions between ivermectin and key human and viral proteins involved in SARS-CoV-2 infection. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23(40), 22957-22971 [10.1039/d1cp02967c].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10447/532094
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