Work

High Performance Computing on CRESCO infrastructure: research activities and results 2023

Year: 2025

Type: book-chapter

Abstract: Using massively parallel equilibrium and nonequilibrium molecular dynamics simulation techniques, we examine the non-covalent association of the active principle of the Paxlovid anti-Covid-19 formulation, namely the covalent binder Nirmatrelvir, with the SARS-Cov-2 main protease as a function of the protonation of the HIS41-CYS145 catalytic dyad. The structural characterization of the complexes and the computed binding strengths provide valuable clues on the inhibition mechanism and as to how the potency of the main protease covalent inhibitors could be improved.

Source: Florence Research (University of Florence)

Authors: Marina Macchiagodena, Marco Pagliai, Piero Procacci

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Drug Discovery

Field: Pharmacology, Toxicology and Pharmaceutics

Domain: Life Sciences

Open Access status: green

Funders: EUROfusion, European Commission, Ministry of Environment, Ministero dello Sviluppo Economico, Agenzia Nazionale per le Nuove Tecnologie, l'Energia e lo Sviluppo Economico Sostenibile

OpenAlex ID: W6991522554

FWCI:

Cites: 123

Cited by:

Related to: 10