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

被引：0

作者：

Meneses, Lorena ^{[1
]}

Cuesta, Sebastian ^{[1
]}

Salgado, Guillermo ^{[2
]}

Munoz, Patricio ^{[3
]}

Belhassan, Assia ^{[4
]}

Gerli, Lorena ^{[5
]}

Mendoza-Huizar, L. H. ^{[6
]}

机构：

[1] Pontificia Univ Catolica Ecuador, Lab Quim Computac, Fac Ciencias Exactas & Nat, Quito, Ecuador

[2] Univ Chile, Fac Ciencias Fis & Matemat, Santiago, Chile

[3] Univ Andres Bello, Fac Ciencias Exactas, Dept Quim, Santiago, Chile

[4] Moulay Ismail Univ Meknes, Mol Chem & Nat Subst Lab, Fac Sci, Meknes, Morocco

[5] Univ Catolica Santisima Concepcion, Dept Quim Ambiental, Fac Ciencias, Concepcion, Chile

[6] Univ Autonoma Estado Hidalgo, Acad Area Chem, Carretera Pachuca Tulancingo Km 4-5, Mineral De La Reforma, Hgo, Mexico

来源：

JOURNAL OF THE CHILEAN CHEMICAL SOCIETY | 2021年 / 66卷 / 03期

关键词：

Steviol; BCL-2; antiapoptotic; acceptor-donor; DFT; DENSITY FUNCTIONALS;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 p-alkyl type were formed, suggesting that the possible most feasible mechanism for anticancer activity would be through free radicals scavenging.

引用

页码：5291 / 5294

页数：4

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