Computational simulations on the binding and reactivity of a nitrile inhibitor of the SARS-CoV-2 main protease-Reference-Cited by-同舟云学术

Computational simulations on the binding and reactivity of a nitrile inhibitor of the SARS-CoV-2 main protease

Published:2021 Issue:72 Volume:57 Page:9096-9099
ISSN:1359-7345
Container-title:Chemical Communications
language:en
Short-container-title:Chem. Commun.

Author:

Ramos-Guzmán Carlos A.¹^ORCID,Ruiz-Pernía J. Javier¹^ORCID,Tuñón Iñaki¹^ORCID

Affiliation:

1. Departamento de Química Física, Universidad de Valencia, 46100 Burjassot, Spain

Abstract

Computational simulations unveil the inhibition mechanism of the SARS-CoV-2 main protease by a novel oral nitrile-containing inhibitor, PF-07321332.

Funder

Generalitat Valenciana

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,Metals and Alloys,Surfaces, Coatings and Films,General Chemistry,Ceramics and Composites,Electronic, Optical and Magnetic Materials,Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CC/D1CC03953A

Reference18 articles.

1. The immune control and cell-to-cell spread of human T-lymphotropic virus type 1

2. An Overview of Severe Acute Respiratory Syndrome–Coronavirus (SARS-CoV) 3CL Protease Inhibitors: Peptidomimetics and Small Molecule Chemotherapy

3. Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

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

5. Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease

Cited by 37 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS‐CoV‐2 Main Protease: Implications for Resistance Mechanisms from Computations;Angewandte Chemie;2024-09-03

2. Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS‐CoV‐2 Main Protease: Implications for Resistance Mechanisms from Computations;Angewandte Chemie International Edition;2024-09-02

3. Computational Insights into SARS-CoV-2 Main Protease Mutations and Nirmatrelvir Efficacy: The Effects of P132H and P132H-A173V;Journal of Chemical Information and Modeling;2024-06-24

4. Structural Basis for the Acylation Reaction of Alphacoronavirus 3C-like Protease;ACS Catalysis;2024-05-14

5. Iron-Catalyzed Cyanide-Free Synthesis of Alkyl Nitriles: Oxidative Deconstruction of Cycloalkanones with Ammonium Salts and Aerobic Oxidation;Organic Letters;2024-03-07