A computational study of steviol and its suggested anticancer activity. A DFT and docking study

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dc.careerEscuela de Ciencias Químicases
dc.category.authorprincipales
dc.contributor.authorMeneses Olmedo, Lorena Maribel
dc.contributor.correspondingMeneses Olmedo, Lorena Maribeles
dc.countryEcuadores
dc.date.accessioned2023-11-04T21:45:53Z
dc.date.available2023-11-04T21:45:53Z
dc.date.issued2021-09
dc.dedication.authorTCes
dc.description.abstractIn the present, study we analyzed the electronic properties of Steviol, the Stevia rebaudiana metabolite, and its interaction with antiapoptotic protein BCL-2. The ionization potential and electrophilicity index values were evaluated in the framework of the DFT, and these values suggest that Steviol may form ligand-receptor interactions. Also, the bond dissociation energy and the electrostatic potential distribution of Steviol reveal its antioxidant behavior. Docking studies were performed to evaluate the feasibility of this molecule to interact with antiapoptotic protein BCL-2. However, no hydrogen bonds were found in the pocket site, instead six interactions, including alkyl and π-alkyl type were formed, suggesting that the possible most feasible mechanism for anticancer activity would be through free radicals scavenging.es
dc.facultyCiencias Exactas y Naturaleses
dc.id.author1002429411es
dc.id.type1es
dc.identifier.doihttps://dx.doi.org/10.4067/S0717-97072021000305291es
dc.identifier.issn0717-9707
dc.identifier.urihttps://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072021000305291&lng=en&nrm=iso&tlng=enes
dc.identifier.urihttps://repositorio.puce.edu.ec/handle/123456789/6108
dc.indexed.databaseScimago Journal Rankes
dc.list.authorsMeneses, L., Cuesta, S., Salgado, G., Muñoz, P., Belhassan, A., Gerli, L., & Mendoza-Huizar, L.es
dc.magazine.pageRange5291-5294es
dc.magazine.titleJournal of the Chilean Chemical Societyes
dc.magazine.volumeChapter66 (3)es
dc.rightsOpenAccesses
dc.statepublishedes
dc.subjectCompuestos orgánicoses
dc.subjectEstevioles
dc.titleA computational study of steviol and its suggested anticancer activity. A DFT and docking studyes
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