Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 Mpro Explored by QM/MM Simulations-Reference-Cited by-同舟云学术

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Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 Mpro Explored by QM/MM Simulations

Published:2021-12-26 Issue:1 Volume:12 Page:698-708
ISSN:2155-5435
Container-title:ACS Catalysis
language:en
Short-container-title:ACS Catal.

Author:

Martí Sergio¹^ORCID,Arafet Kemel¹²,Lodola Alessio²^ORCID,Mulholland Adrian J.³^ORCID,Świderek Katarzyna¹^ORCID,Moliner Vicent¹^ORCID

Affiliation:

1. BioComp Group, Institute of Advanced Materials (INAM), Universitat Jaume I, 12071 Castelló, Spain

2. Dipartimento di Scienze degli Alimenti e del Farmaco, Università degli Studi di Parma, I-43124 Parma, Italy

3. Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom

Funder

Engineering and Physical Sciences Research Council

Generalitat Valenciana

Ministerio de Ciencia, Innovaci??n y Universidades

Universitat Jaume I

Publisher

American Chemical Society (ACS)

Subject

Catalysis,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acscatal.1c04661

Reference48 articles.

1. Remdesivir: A Review of Its Discovery and Development Leading to Emergency Use Authorization for Treatment of COVID-19

2. Designing of improved drugs for COVID-19: Crystal structure of SARS-CoV-2 main protease Mpro

3. Minireview of progress in the structural study of SARS-CoV-2 proteins

4. Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors

5. Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19

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1. Advanced technologies for screening and identifying covalent inhibitors;TrAC Trends in Analytical Chemistry;2024-09

2. Contribution of Noncovalent Recognition and Reactivity to the Optimization of Covalent Inhibitors: A Case Study on KRas^G12C;ACS Chemical Biology;2024-07-11

3. Inhibitors of SARS-CoV-2 Main Protease (Mpro) as Anti-Coronavirus Agents;Biomolecules;2024-07-04

4. How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithms;Current Opinion in Structural Biology;2024-06

5. Perspectives on Computational Enzyme Modeling: From Mechanisms to Design and Drug Development;ACS Omega;2024-02-08

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