Research Outputs

Now showing 1 - 2 of 2
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    Publication
    Theoretical insight on structural activities and targets of Kaempferol Glycosides
    (Revistes Catalanes amb Accés Obert - RACO, 2021) ;
    Anbazhakan, K.
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    Praveena, R.
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    Sadasivam, K.
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    Salgado, Guillermo
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    Cardona, Wilson
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    Alvarado-Soto, Leonor
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    Ramirez-Tagle, Rodrigo
    Metabolite profile always hold important place for flavonoids as they are the major promoters of secondary metabolism in human body. For decades numerous flavonoids are explored for their structural activities which in turn helped them to meet various health promoting applications such as radical scavenging activity. Apart from conventional flavonoids their derivatives are also tend to exhibit similar kind of structural activity. Therefore, in the present work afzelin and juglanin – the glycosyl derivatives of kaemepferol an established flavonoid are subjected to structural activity relationship analysis using density functional theory. The structures of the two kaempferol glycosides are optimized and the optimized geometry is simulated to obtain frontier orbitals, electrostatic potential energy and molecular descriptors. The obtained results suggest that maximum amount of charge is accumulated over B-ring of two flavonoids, thus prefers to act as better electron donating region. Target predicted for two flavonoids over homosapien class reveal that the flavonoid highly prefers lyase and enzymatic targets for inhibition purpose.
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    Publication
    A computational study of steviol and its suggested anticancer activity. A DFT and docking study
    (Journal of the Chilean Chemical Society, 2021) ;
    Meneses, Lorena
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    Cuesta, Sebastián
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    Salgado, Guillermo
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    Muñoz. Patricio
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    Belhassan, Assia
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    Mendoza-Huizar, L.H.
    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.