Theobroma cacao L. compounds: Theoretical study and molecular modeling as inhibitors of main SARS-CoV-2 protease

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dc.contributor.authorYañez, Osvaldo
dc.contributor.authorOsorio, Manuel Isaías
dc.contributor.authorAreche, Carlos
dc.contributor.authorVásquez-Espinal, Alejandro
dc.contributor.authorBravo, Jessica
dc.contributor.authorSandoval-Aldana, Angélica
dc.contributor.authorPerez-Donoso, José
dc.contributor.authorGonzález -Nilo, Fernando
dc.contributor.authorJoao-Matos, Maria
dc.contributor.authorOsorio, Edison
dc.contributor.authorGarcía Beltrán, Olimpo
dc.contributor.authorTiznado, William
dc.date.accessioned2021-07-09T00:03:42Z
dc.date.available2021-07-09T00:03:42Z
dc.date.issued2021-05
dc.descriptionIndexación: Scopuses
dc.description.abstractCocoa beans contain antioxidant molecules with the potential to inhibit type 2 coronavirus (SARS-CoV-2), which causes a severe acute respiratory syndrome (COVID-19). In particular, protease. Therefore, using in silico tests, 30 molecules obtained from cocoa were evaluated. Using molecular docking and quantum mechanics calculations, the chemical properties and binding efficiency of each ligand was evaluated, which allowed the selection of 5 compounds of this series. The ability of amentoflavone, isorhoifolin, nicotiflorin, naringin and rutin to bind to the main viral protease was studied by means of free energy calculations and structural analysis performed from molecular dynamics simulations of the enzyme/inhibitor complex. Isorhoifolin and rutin stand out, presenting a more negative binding ΔG than the reference inhibitor N-[(5-methylisoxazol-3-yl)carbonyl]alanyl-L-valyl-N~1~-((1R,2Z)−4-(benzyloxy)−4-oxo-1-{[(3R)−2-oxopyrrolidin-3-yl]methyl}but-2-enyl)-L-leucinamide (N3). These results are consistent with high affinities of these molecules for the major SARS-CoV-2. The results presented in this paper are a solid starting point for future in vitro and in vivo experiments aiming to validate these molecules and /or test similar substances as inhibitors of SARS-CoV-2 protease. © 2021 The Authorses
dc.identifier.citationBiomedicine and Pharmaco therapy Open Access Volume 140 August 2021 Article number 111764es
dc.identifier.issn07533322
dc.identifier.urihttp://repositorio.unab.cl/xmlui/handle/ria/19324
dc.language.isoenes
dc.publisherElsevier Masson s.r.l.es
dc.titleTheobroma cacao L. compounds: Theoretical study and molecular modeling as inhibitors of main SARS-CoV-2 proteasees
dc.typeArtículoes
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