ArticleJournal of chemical information and modeling2023
Discovery of Nirmatrelvir Resistance Mutations in SARS-CoV-2 3CLpro: A Computational-Experimental Approach.
Article in Journal of chemical information and modeling, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
What it found
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Who cites it
12 citing papers in PubMed.
- Design, synthesis and SARS-CoV‑2 main protease inhibitory activities of 2-arylthiomethyl-6-bromoindole derivatives.Molecular diversity · 2026Article
- Mutation-Aware Machine Learning Framework for Predicting Binding Affinity of Nirmatrelvir Analogs Targeting Coronavirus Main Proteases.Molecules (Basel, Switzerland) · 2026Article
- Computational Discovery of MERS-CoV Main Protease Inhibitors Through Screening and Molecular Dynamics Simulations.Proteins · 2026Article
- SARS-CoV-2 Spike Protein's Structural Dynamics Affect the Activity of the Bebtelovimab Antibody.Journal of chemical information and modeling · 2026Article
- Inhibitor-induced dimerization mediates lufotrelvir resistance in mutants of SARS-CoV-2 3C-like protease.Protein science : a publication of the Protein Society · 2025Article
- Article
- Potent antiviral activity of simnotrelvir against key epidemic SARS-CoV-2 variants with a high resistance barrier.Antimicrobial agents and chemotherapy · 2025Article
- SARS-CoV-2 MSLAS discovery : advancing life sciences R & D · 2024Article
- SARS-CoV-2 Resistance to Small Molecule Inhibitors.Current clinical microbiology reports · 2024Article
- Understanding the impact of binding free energy and kinetics calculations in modern drug discovery.Expert opinion on drug discovery · 2024Review
- Article
- An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.Science translational medicine · 2024Article
Corrections and comments
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Authors and funding
8 authors.
Funding
Abstract
The COVID-19 pandemic has emphasized the urgency for effective antiviral therapies against SARS-CoV-2. Targeting the main protease (3CLpro) of the virus has emerged as a promising approach, and nirmatrelvir (PF-07321332), the active component of Pfizer's oral drug Paxlovid, has demonstrated remarkable clinical efficacy. However, the emergence of resistance mutations poses a challenge to its continued success. In this study, we employed alchemical free energy perturbation (FEP) alanine scanning to identify nirmatrelvir-resistance mutations within SARS-CoV-2 3CLpro. FEP identified several mutations, which were validated through in vitro IC
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Registered trials
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