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

dc.creatorYa?ez, Osvaldo
dc.creatorOsorio, Manuel Isa?as
dc.creatorAreche, Carlos
dc.creatorVasquez-Espinal, Alejandro
dc.creatorBravo, Jessica
dc.creatorSandoval-Aldana, Ang?lica
dc.creatorP?rez-Donoso, Jos? M.
dc.creatorGonz?lez-Nilo, Fernando
dc.creatorMatos, Maria Jo?o
dc.creatorOsorio, Edison
dc.creatorGarc?a-Beltr?n, Olimpo
dc.creatorTiznado, William
dc.date2021-11-12T21:41:20Z
dc.date2021-11-12T21:41:20Z
dc.date2021-04-25
dc.date.accessioned2023-08-31T19:17:30Z
dc.date.available2023-08-31T19:17:30Z
dc.identifierYa?ez, O., Osorio, M. I., Areche, C., Vasquez-Espinal, A., Bravo, J., Sandoval-Aldana, A., ? Tiznado, W. (2021). Theobroma cacao L. compounds: Theoretical study and molecular modeling as inhibitors of main SARS-CoV-2 protease. Biomedicine & Pharmacotherapy, 140, 111764. doi:10.1016/j.biopha.2021.111764
dc.identifier0753-3322
dc.identifierhttps://www.sciencedirect.com/science/article/pii/S0753332221005461?via%3Dihub
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/8557044
dc.descriptionCocoa 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 ?G 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.
dc.descriptionUnviersidad de Ibagu?
dc.languageen
dc.publisherBiomedicine and Pharmacotherapy
dc.subjectTheobroma cacao
dc.subjectAntioxidant
dc.subjectBioflavonoids
dc.subjectSARS-CoV-2
dc.subjectMolecular dynamics
dc.subjectDFT
dc.titleTheobroma cacao L. compounds: Theoretical study and molecular modeling as inhibitors of main SARS-CoV-2 protease
dc.typeArticle


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