Casiopeinas® as SARS-CoV-2 main protease (M<sup>pro</sup>) inhibitors: a combined DFT, molecular docking and ONIOM approach-Reference-Cited by-同舟云学术

Casiopeinas® as SARS-CoV-2 main protease (M^pro) inhibitors: a combined DFT, molecular docking and ONIOM approach

Published:2022 Issue:26 Volume:46 Page:12500-12511
ISSN:1144-0546
Container-title:New Journal of Chemistry
language:en
Short-container-title:New J. Chem.

Author:

Reina Miguel¹,Talavera-Contreras Luis Gabriel¹^ORCID,Figueroa-DePaz Yeshenia¹,Ruiz-Azuara Lena¹^ORCID,Hernández-Ayala Luis Felipe¹^ORCID

Affiliation:

1. Laboratorio de Química Inorgánica Medicinal, Departamento de Química Inorgánica y Nuclear, Facultad de Química, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Ciudad de México, CP 04510, Mexico

Abstract

Computational combined protocols suggest that Casiopeinas can block the active site of Mpro SARS-CoV-2 by binding to its main amino acids.

Funder

Universidad Nacional Autónoma de México

Consejo Nacional de Ciencia y Tecnología

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry,Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2022/NJ/D2NJ01480G

Reference67 articles.

1. WHO Coronavirus (COVID-19) dashboard. https://covid19.who.int/ (accessed April 2022)

2. Coronavirus biology and replication: implications for SARS-CoV-2

3. A pneumonia outbreak associated with a new coronavirus of probable bat origin

4. A new coronavirus associated with human respiratory disease in China

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

Cited by 7 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. New Copper Complexes with N,O-Donor Ligands Based on Pyrazole Moieties Supported by 3-Substituted Acetylacetone Scaffolds;Molecules;2024-01-28

2. Synthesis, Characterization, and Molecular Docking of Casiopeinas® with Dipeptides as Secondary Ligand; Potential Inhibitors of SARS-Cov-2 Transcendental Proteins;Journal of the Mexican Chemical Society;2024-01-01

3. Therapeutic potential of Cordyceps militaris mushroom against SARS-CoV-2 : Virtual screening against Mpro and in vitro validation;2023-11-21

4. The Importance of Being Casiopeina as Polypharmacologycal Profile (Mixed Chelate–Copper (II) Complexes and Their In Vitro and In Vivo Activities);Inorganics;2023-10-07

5. D,L-Citrullinato-bipyridine Copper Complex: Experimental and Theoretical Characterization;Crystals;2023-09-19