In Silico Analysis of Peptide-Based Derivatives Containing Bifunctional Warheads Engaging Prime and Non-Prime Subsites to Covalent Binding SARS-CoV-2 Main Protease (M^pro)

Despite the progress of therapeutic approaches for treating COVID-19 infection, the interest in developing effective antiviral agents is still high, due to the possibility of the insurgence of viable SARS-CoV-2-resistant strains. Accordingly, in this article, we describe a computational protocol for...

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Bibliographic Details

Published in:	Computation
Main Authors:	Simone Brogi, Sara Rossi, Roberta Ibba, Stefania Butini, Vincenzo Calderone, Giuseppe Campiani, Sandra Gemma
Format:	Article
Language:	English
Published:	MDPI AG 2022-05-01
Subjects:	SARS-CoV-2 main protease (M<sup>pro</sup>) computer-aided drug design molecular docking molecular dynamics
Online Access:	https://www.mdpi.com/2079-3197/10/5/69