A COMPUTATIONAL STUDY OF STEVIOL AND ITS SUGGESTED ANTICANCER ACTIVITY. A DFT AND DOCKING STUDY
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 tha...
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| Lenguaje: | English |
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Sociedad Chilena de Química
2021
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oai:scielo:S0717-970720210003052912021-10-14A COMPUTATIONAL STUDY OF STEVIOL AND ITS SUGGESTED ANTICANCER ACTIVITY. A DFT AND DOCKING STUDYMeneses,LorenaCuesta,SebastianSalgado,GuillermoMuñoz,PatricioBelhassan,AssiaGerli,LorenaMendoza-Huizar,L.H. Steviol BCL-2 antiapoptotic acceptor-donor DFT 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.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.66 n.3 20212021-09-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072021000305291en10.4067/S0717-97072021000305291 |
| institution |
Scielo Chile |
| collection |
Scielo Chile |
| language |
English |
| topic |
Steviol BCL-2 antiapoptotic acceptor-donor DFT |
| spellingShingle |
Steviol BCL-2 antiapoptotic acceptor-donor DFT Meneses,Lorena Cuesta,Sebastian Salgado,Guillermo Muñoz,Patricio Belhassan,Assia Gerli,Lorena Mendoza-Huizar,L.H. A COMPUTATIONAL STUDY OF STEVIOL AND ITS SUGGESTED ANTICANCER ACTIVITY. A DFT AND DOCKING STUDY |
| description |
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. |
| author |
Meneses,Lorena Cuesta,Sebastian Salgado,Guillermo Muñoz,Patricio Belhassan,Assia Gerli,Lorena Mendoza-Huizar,L.H. |
| author_facet |
Meneses,Lorena Cuesta,Sebastian Salgado,Guillermo Muñoz,Patricio Belhassan,Assia Gerli,Lorena Mendoza-Huizar,L.H. |
| author_sort |
Meneses,Lorena |
| title |
A COMPUTATIONAL STUDY OF STEVIOL AND ITS SUGGESTED ANTICANCER ACTIVITY. A DFT AND DOCKING STUDY |
| title_short |
A COMPUTATIONAL STUDY OF STEVIOL AND ITS SUGGESTED ANTICANCER ACTIVITY. A DFT AND DOCKING STUDY |
| title_full |
A COMPUTATIONAL STUDY OF STEVIOL AND ITS SUGGESTED ANTICANCER ACTIVITY. A DFT AND DOCKING STUDY |
| title_fullStr |
A COMPUTATIONAL STUDY OF STEVIOL AND ITS SUGGESTED ANTICANCER ACTIVITY. A DFT AND DOCKING STUDY |
| title_full_unstemmed |
A COMPUTATIONAL STUDY OF STEVIOL AND ITS SUGGESTED ANTICANCER ACTIVITY. A DFT AND DOCKING STUDY |
| title_sort |
computational study of steviol and its suggested anticancer activity. a dft and docking study |
| publisher |
Sociedad Chilena de Química |
| publishDate |
2021 |
| url |
http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072021000305291 |
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