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

Journal of The Chilean Chemical Society

article

Lorena Meneses¹  Sebastian Cuesta¹  Guillermo Salgado²  Patricio Muñoz³  Assia Belhassan⁴  Lorena Gerli⁵  L.H. Mendoza-Huizar⁶ 

[1] Laboratorio de Quimica Computacional Facultad de Ciencias Exactas y Naturales. Pontificia Universidad Catolica del Ecuador. Ecuador;Facultad de Ciencias Fisicas y Matemáticas, Universidad de Chile;Facultad de Ciencias Exactas, Departamento de Quimica. Universidad Andres Bello. Santiago;Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes;Departamento de Quimica Ambiental. Facultad de Ciencias. Universidad Catolica de la Santisima Concepcion. Concepcion;Universidad Autónoma del Estado de Hidalgo. Academic Area of Chemistry. Carretera Pachuca-Tulancingo Km. 4.5 Mineral de la Reforma

关键词: Steviol;    BCL-2;    antiapoptotic;    acceptor-donor;    DFT;   

DOI  :  10.4067/S0717-97072021000305291

学科分类：化学（综合）

来源: Sociedad Chilena de Quimica

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

【 授权许可】

Unknown