A COMPUTATIONAL STUDY OF STEVIOL AND ITS SUGGESTED ANTICANCER ACTIVITY. A DFT AND DOCKING STUDY.

Meneses, Lorena; Cuesta, Sebastian; Salgado, Guillermo; Muñoz, Patricio; Belhassan, Assia; Gerli, Lorena; Mendoza-Huizar, Luis Humberto

dc.creator	Meneses, Lorena
dc.creator	Cuesta, Sebastian
dc.creator	Salgado, Guillermo
dc.creator	Muñoz, Patricio
dc.creator	Belhassan, Assia
dc.creator	Gerli, Lorena
dc.creator	Mendoza-Huizar, Luis Humberto
dc.date	2021-09-14
dc.date.accessioned	2021-10-04T15:10:14Z
dc.date.available	2021-10-04T15:10:14Z
dc.identifier	http://www.jcchems.com/index.php/JCCHEMS/article/view/1799
dc.identifier.uri	https://revistaschilenas.uchile.cl/handle/2250/177035
dc.description	In 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.	en-US
dc.format	application/pdf
dc.language	eng
dc.publisher	Sociedad Chilena de Química	en-US
dc.relation	http://www.jcchems.com/index.php/JCCHEMS/article/view/1799/493
dc.rights	Copyright (c) 2021 SChQ	en-US
dc.rights	https://creativecommons.org/licenses/by-nc-sa/4.0	en-US
dc.source	Journal of the Chilean Chemical Society; Vol 66 No 3 (2021): Journal of the Chilean Chemical Society; 5291-5294	en-US
dc.source	0717-9707
dc.source	0717-9324
dc.subject	Steviol	en-US
dc.subject	BCL-2	en-US
dc.subject	antiapoptotic	en-US
dc.subject	acceptor-donor	en-US
dc.subject	DFT	en-US
dc.title	A COMPUTATIONAL STUDY OF STEVIOL AND ITS SUGGESTED ANTICANCER ACTIVITY. A DFT AND DOCKING STUDY.	en-US
dc.type	info:eu-repo/semantics/article
dc.type	info:eu-repo/semantics/publishedVersion

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