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dc.contributor.authorYáñez, Osvaldo
dc.contributor.authorOsorio, Manuel Isaías
dc.contributor.authorUriarte, Eugenio
dc.contributor.authorAreche, Carlos
dc.contributor.authorTiznado, William A.
dc.contributor.authorPérez-Donoso, José Manuel
dc.contributor.authorGarcía-Beltrán, Olimpo
dc.contributor.authorGonzález-Nilo, Fernando D.
dc.date.accessioned2021-03-17T14:40:57Z
dc.date.available2021-03-17T14:40:57Z
dc.date.issued2021-02-08
dc.identifier10.3389/fchem.2020.595097
dc.identifier.issn22962646
dc.identifier.urihttps://hdl.handle.net/20.500.12728/8708
dc.description.abstractThe pandemic that started in Wuhan (China) in 2019 has caused a large number of deaths, and infected people around the world due to the absence of effective therapy against coronavirus 2 of the severe acute respiratory syndrome (SARS-CoV-2). Viral maturation requires the activity of the main viral protease (Mpro), so its inhibition stops the progress of the disease. To evaluate possible inhibitors, a computational model of the SARS-CoV-2 enzyme Mpro was constructed in complex with 26 synthetic ligands derived from coumarins and quinolines. Analysis of simulations of molecular dynamics and molecular docking of the models show a high affinity for the enzyme (∆Ebinding between −5.1 and 7.1 kcal mol−1). The six compounds with the highest affinity show Kd between 6.26 × 10–6 and 17.2 × 10–6, with binding affinity between −20 and −25 kcal mol−1, with ligand efficiency less than 0.3 associated with possible inhibitory candidates. In addition to the high affinity of these compounds for SARS-CoV-2 Mpro, low toxicity is expected considering the Lipinski, Veber and Pfizer rules. Therefore, this novel study provides candidate inhibitors that would allow experimental studies which can lead to the development of new treatments for SARS-CoV-2.es_ES
dc.language.isoenes_ES
dc.publisherFrontiers Media S.A.es_ES
dc.subjectCoumarinses_ES
dc.subjectmolecular dynamicses_ES
dc.subjectproteasees_ES
dc.subjectquinolineses_ES
dc.subjectSARS-CoV-2es_ES
dc.titleIn Silico Study of Coumarins and Quinolines Derivatives as Potent Inhibitors of SARS-CoV-2 Main Proteasees_ES
dc.typeArticlees_ES


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