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

Lorena Meneses; Sebastian Cuesta; Guillermo Salgado; Patricio Muñoz; Assia Belhassan; Lorena Gerli; L. H. Mendoza-Huizar

doi:10.4067/S0717-97072021000305291

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

Lorena Meneses, Sebastian Cuesta, Guillermo Salgado, Patricio Muñoz, Assia Belhassan, Lorena Gerli, L. H. Mendoza-Huizar^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Pages (from-to)	5291-5294
Number of pages	4
Journal	Journal of the Chilean Chemical Society
Volume	66
Issue number	3
DOIs	https://doi.org/10.4067/S0717-97072021000305291
State	Published - Sep 2021

Bibliographical note

Publisher Copyright:
© 2021 Sociedad Chilena de Quimica. All rights reserved.

Funding

The authors gratefully acknowledge too the financial support of Direction of research UCSC, Project DIREG 03/2020, LHMH gratefully acknowledges to the Autonomous University of the State of Hidalgo.

Funders	Funder number
Universidad Autónoma del Estado de Hidalgo

Keywords

Acceptor-donor
Antiapoptotic
BCL-2
DFT
Steviol

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.4067/S0717-97072021000305291

Cite this

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abstract = "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.",

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AU - Meneses, Lorena

AU - Cuesta, Sebastian

AU - Salgado, Guillermo

AU - Muñoz, Patricio

AU - Belhassan, Assia

AU - Gerli, Lorena

AU - Mendoza-Huizar, L. H.

PY - 2021/9

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AB - 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.

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

Abstract

Bibliographical note

Funding

Keywords

UN SDGs

Access to Document

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