Author, as appears in the article.: Macip, Guillem; Garcia-Segura, Pol; Mestres-Truyol, Julia; Saldivar-Espinoza, Bryan; Pujadas, Gerard; Garcia-Vallve, Santiago
Department: Bioquímica i Biotecnologia
URV's Author/s: Garcia Vallve, Santiago / Macip Sancho, Guillem / Pujadas Anguiano, Gerard / Saldivar Espinoza, Bryan Percy
Project code: Grant agreement No. 713679
Keywords: Virus replication; Virtual screening; Small-molecule inhibitors; Sars-cov-2; Protease inhibitors; Protease in-hibitors; M-pro inhibitors; Inhibitory concentration 50; Enzyme assays; Databases, pharmaceutical; Covid-19; Coronavirus 3c proteases; Computational chemistry; Antiviral agents; 3cl-pro inhibitors; 3c-like proteinase, sars-cov-2; virtual screening; replication; protease inhibitors; m-pro inhibitors; identification; discovery; design; computational chemistry; binding; 3cl-pro inhibitors; 3cl proteases
Abstract: In this review, we collected 1765 severe acute respiratory syndrome coronavirus 2 (SARS- CoV-2) M-pro inhibitors from the bibliography and other sources, such as the COVID Moonshot project and the ChEMBL database. This set of inhibitors includes only those compounds whose in-hibitory capacity, mainly expressed as the half-maximal inhibitory concentration (IC50) value, against M-pro from SARS-CoV-2 has been determined. Several covalent warheads are used to treat covalent and non-covalent inhibitors separately. Chemical space, the variation of the IC50 inhibitory activity when measured by different methods or laboratories, and the influence of 1,4-dithiothreitol (DTT) are discussed. When available, we have collected the values of inhibition of viral replication measured with a cellular antiviral assay and expressed as half maximal effective concentration (EC50) values, and their possible relationship to inhibitory potency against M-pro is analyzed. Finally, the most potent covalent and non-covalent inhibitors that simultaneously inhibit the SARS- CoV-2 M-pro and the virus replication in vitro are discussed. © 2021 by the authors. Li-censee MDPI, Basel, Switzerland.
Thematic Areas: Zootecnia / recursos pesqueiros; Spectroscopy; Saúde coletiva; Química; Psicología; Physical and theoretical chemistry; Organic chemistry; Odontología; Nutrição; Molecular biology; Medicine (miscellaneous); Medicina veterinaria; Medicina iii; Medicina ii; Medicina i; Materiais; Interdisciplinar; Inorganic chemistry; Geociências; Farmacia; Engenharias iv; Engenharias ii; Engenharias i; Educação física; Computer science applications; Ciências biológicas iii; Ciências biológicas ii; Ciências biológicas i; Ciências ambientais; Ciências agrárias i; Ciência de alimentos; Ciência da computação; Chemistry, multidisciplinary; Catalysis; Biotecnología; Biodiversidade; Biochemistry & molecular biology; Astronomia / física
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Author's mail: bryanpercy.saldivar@estudiants.urv.cat; bryanpercy.saldivar@estudiants.urv.cat; guillem.macip@estudiants.urv.cat; guillem.macip@estudiants.urv.cat; santi.garcia-vallve@urv.cat; gerard.pujadas@urv.cat
Record's date: 2025-02-18
Paper version: info:eu-repo/semantics/publishedVersion
Link to the original source: https://www.mdpi.com/1422-0067/23/1/259
Funding program: Marie Skłodowska-Curie Actions - European Union's Horizon 2020 research and innovation programme
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Paper original source: International Journal Of Molecular Sciences. 23 (1): 259-
APA: Macip, Guillem; Garcia-Segura, Pol; Mestres-Truyol, Julia; Saldivar-Espinoza, Bryan; Pujadas, Gerard; Garcia-Vallve, Santiago (2022). A review of the current landscape of SARS-CoV-2 main protease inhibitors: Have we hit the bullseye yet?. International Journal Of Molecular Sciences, 23(1), 259-. DOI: 10.3390/ijms23010259
Acronym: MFP
Article's DOI: 10.3390/ijms23010259
Entity: Universitat Rovira i Virgili
Journal publication year: 2022
Funding program action: Martí i Franquès COFUND Doctoral Programme
Publication Type: Journal Publications
Repositori URV