Author, as appears in the article.: Macip G; Garcia-segura P; Mestres-truyol J; Saldivar-espinoza B; Pujadas G; Garcia-Vallvé S
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: Virtual screening Small-molecule inhibitors Protease in-hibitors M-pro inhibitors Covid-19 Computational chemistry 3cl-pro inhibitors 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
Author identifier: 0000-0002-9667-2818 0000-0002-9667-2818 0000-0002-0348-7497 0000-0003-2598-8089
Record's date: 2024-09-07
Papper 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/
Papper original source: International Journal Of Molecular Sciences. 23 (1):
APA: Macip G; Garcia-segura P; Mestres-truyol J; Saldivar-espinoza B; Pujadas G; Garcia-Vallvé S (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), -. 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