Paper
In silico drug repositioning for COVID-19 using absolute binding free energy calculations
Since the rise of the SARS-CoV-2 pandemic in the winter of 2019, the need for an affordable and efficient drug has not yet been met. Leveraging its unique, fast and precise binding free energy prediction technology, Aqemia screened and ranked FDA-approved molecules against the 3ClPro protein. This protease is key to the post-translational modification of two polyproteins produced by the viral genome. We propose in ou · Authors: Théau Debroise, Rose Hoste, Quentin Chamayou, Hervé Minoux, Bruno Filoche-Rommé, Marc Bianciotto… · Published 2021-09-08 · arXiv:2109.03565
- Published
- 2021-09-08
- Authors
- 9
- arXiv
- 2109.03565
- Category
- q-bio.QM
Abstract
arXiv:2109.03565
Théau Debroise, Rose Hoste, Quentin Chamayou, Hervé Minoux, Bruno Filoche-Rommé, Marc Bianciotto, Jean-Philippe Rameau, Laurent Schio, Maximilien Levesque
Since the rise of the SARS-CoV-2 pandemic in the winter of 2019, the need for an affordable and efficient drug has not yet been met. Leveraging its unique, fast and precise binding free energy prediction technology, Aqemia screened and ranked FDA-approved molecules against the 3ClPro protein. This protease is key to the post-translational modification of two polyproteins produced by the viral genome. We propose in our top 10 predicted molecules some drugs or prodrugs that could be repurposed and used in the treatment of COVID cases.