000153202 001__ 153202
000153202 005__ 20251017144555.0
000153202 0247_ $$2doi$$a10.1016/j.ijbiomac.2020.07.235
000153202 0248_ $$2sideral$$a119521
000153202 037__ $$aART-2020-119521
000153202 041__ $$aeng
000153202 100__ $$0(orcid)0000-0001-5664-1729$$aAbian, O.$$uUniversidad de Zaragoza
000153202 245__ $$aStructural stability of SARS-CoV-2 3CLpro and identification of quercetin as an inhibitor by experimental screening
000153202 260__ $$c2020
000153202 5060_ $$aAccess copy available to the general public$$fUnrestricted
000153202 5203_ $$aThe global health emergency generated by coronavirus disease 2019 (COVID-19) has prompted the search for preventive and therapeutic treatments for its pathogen, the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). There are many potential targets for drug discovery and development to tackle this disease. One of these targets is the main protease, Mpro or 3CLpro, which is highly conserved among coronaviruses. 3CLpro is an essential player in the viral replication cycle, processing the large viral polyproteins and rendering the individual proteins functional. We report a biophysical characterization of the structural stability and the catalytic activity of 3CLpro from SARS-CoV-2, from which a suitable experimental in vitro molecular screening procedure has been designed. By screening of a small chemical library consisting of about 150 compounds, the natural product quercetin was identified as reasonably potent inhibitor of SARS-CoV-2 3CLpro (Ki ~ 7 µM). Quercetin could be shown to interact with 3CLpro using biophysical techniques and bind to the active site in molecular simulations. Quercetin, with well-known pharmacokinetic and ADMET properties, can be considered as a good candidate for further optimization and development, or repositioned for COVID-19 therapeutic treatment.
000153202 536__ $$9info:eu-repo/grantAgreement/ES/DGA/B25-20R$$9info:eu-repo/grantAgreement/ES/DGA/E45-20R$$9info:eu-repo/grantAgreement/ES/FIS/PI18-00343$$9info:eu-repo/grantAgreement/ES/ISCIII/CPII13-00017$$9info:eu-repo/grantAgreement/ES/MCIU-AEI-FEDER/BES-2017-080739$$9info:eu-repo/grantAgreement/ES/MINECO/BFU2016-78232-P
000153202 540__ $$9info:eu-repo/semantics/openAccess$$aAll rights reserved$$uhttp://www.europeana.eu/rights/rr-f/
000153202 590__ $$a6.953$$b2020
000153202 591__ $$aBIOCHEMISTRY & MOLECULAR BIOLOGY$$b52 / 296 = 0.176$$c2020$$dQ1$$eT1
000153202 591__ $$aPOLYMER SCIENCE$$b6 / 87 = 0.069$$c2020$$dQ1$$eT1
000153202 591__ $$aCHEMISTRY, APPLIED$$b9 / 74 = 0.122$$c2020$$dQ1$$eT1
000153202 592__ $$a1.139$$b2020
000153202 593__ $$aBiochemistry$$c2020$$dQ1
000153202 593__ $$aEconomics and Econometrics$$c2020$$dQ1
000153202 593__ $$aStructural Biology$$c2020$$dQ1
000153202 593__ $$aMedicine (miscellaneous)$$c2020$$dQ1
000153202 593__ $$aMolecular Biology$$c2020$$dQ1
000153202 593__ $$aEnergy (miscellaneous)$$c2020$$dQ1
000153202 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000153202 700__ $$0(orcid)0000-0003-1885-4365$$aOrtega-Alarcon, D.$$uUniversidad de Zaragoza
000153202 700__ $$0(orcid)0000-0003-4726-7821$$aJimenez-Alesanco, A.$$uUniversidad de Zaragoza
000153202 700__ $$0(orcid)0000-0003-1892-5063$$aCeballos-Laita, L.
000153202 700__ $$0(orcid)0000-0002-1232-6310$$aVega, S.
000153202 700__ $$aReyburn, H.T.
000153202 700__ $$aRizzuti, B.
000153202 700__ $$0(orcid)0000-0001-5702-4538$$aVelazquez-Campoy, A.$$uUniversidad de Zaragoza
000153202 7102_ $$11002$$2060$$aUniversidad de Zaragoza$$bDpto. Bioq.Biolog.Mol. Celular$$cÁrea Bioquímica y Biolog.Mole.
000153202 773__ $$g164 (2020), 1693-1703$$pInt. j. biol. macromol.$$tInternational journal of biological macromolecules$$x0141-8130
000153202 8564_ $$s2608132$$uhttps://zaguan.unizar.es/record/153202/files/texto_completo.pdf$$yVersión publicada
000153202 8564_ $$s2946931$$uhttps://zaguan.unizar.es/record/153202/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000153202 909CO $$ooai:zaguan.unizar.es:153202$$particulos$$pdriver
000153202 951__ $$a2025-10-17-14:13:02
000153202 980__ $$aARTICLE