In Silico Study of Coumarins and Quinolines Derivatives as Potent Inhibitors of SARS-CoV-2 Main Protease

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dc.contributor.authorYañez, Osvaldo
dc.contributor.authorOsorio, Manuel Isaías
dc.contributor.authorUriarte, Eugenio
dc.contributor.authorAreche, Carlos
dc.contributor.authorTiznado, William
dc.contributor.authorPérez Donoso, José M.
dc.contributor.authorGarcía Beltrán, Olimpo
dc.contributor.authorGonzález Nilo, Fernando
dc.date.accessioned2023-08-01T20:22:33Z
dc.date.available2023-08-01T20:22:33Z
dc.date.issued2021-02
dc.descriptionIndexación: Scopuses
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. © Copyright © 2021 Yañez, Osorio, Uriarte, Areche, Tiznado, Perez-Donoso, García-Beltrán and González-Nilo.es
dc.description.urihttps://www.frontiersin.org/articles/10.3389/fchem.2020.595097/full
dc.identifier.citationFrontiers in Chemistry Volume 88 February 2021 Article number 595097es
dc.identifier.doi10.3389/fchem.2020.595097
dc.identifier.issn2296-2646
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/52147
dc.language.isoenes
dc.publisherFrontiers Media S.A.es
dc.rights.licenseAtribución 4.0 Internacional (CC BY 4.0)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/deed.es
dc.subjectCoumarinses
dc.subjectMolecular dynamicses
dc.subjectProteasees
dc.subjectQuinolineses
dc.subjectSARS-CoV-2es
dc.titleIn Silico Study of Coumarins and Quinolines Derivatives as Potent Inhibitors of SARS-CoV-2 Main Proteasees
dc.typeArtículoes
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