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 | |
| 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.
UN SDGs
This output contributes to the following UN Sustainable Development Goals (SDGs)
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SDG 3 Good Health and Well-being
Keywords
- Acceptor-donor
- Antiapoptotic
- BCL-2
- DFT
- Steviol
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