Issue 40, 2021

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

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
30 Jun 2021
Accepted
04 Oct 2021
First published
05 Oct 2021

Phys. Chem. Chem. Phys., 2021,23, 22957-22971

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

A. Francés-Monerris, C. García-Iriepa, I. Iriepa, C. Hognon, T. Miclot, G. Barone, A. Monari and M. Marazzi, Phys. Chem. Chem. Phys., 2021, 23, 22957 DOI: 10.1039/D1CP02967C

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements