Research Outputs

Now showing 1 - 4 of 4
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    A computational study of the antioxidant power of eugenol compared to Vitamin C
    (Química Nova, 2023)
    Rasul, Hezha
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    Aziz, Bakhtyar
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    Salgado-Morán, Guillermo
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    Mendoza-Huizar, Luis
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    Belhassan, Assia
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    Cardona-Villada, Wilson
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    Sadasivam, Kandasamy
    The antioxidant power of eugenol and vitamin C was examined by analyzing the ability of these ligands to bind to the NADPH oxidase protein target and evaluating their bond interactions with critical residues. The results confirm that docked ligands are more stable in the specified active region of 2CDU during a MD simulation of 100 ns and 2CDU protein-ligand interactions with docked ligands showed significant hydrogen bond, hydrophobic, and water bridge formation. Eugenol exhibits hydrogen bond interactions with critical residues in the selective pocket in comparison to vitamin C. Also, eugenol had a similar binding orientation and very considerable stability in the selective pocket of 2CDU with a high binding energy with lipophilic energy. The electrostatic potential maps indicate that for eugenol, the –OH and –OCH3 sites, while that the –OH and –CO functional groups in vitamin C are responsible of the antioxidant activities of these compounds. HAT and SET mechanisms suggest that eugenol may become a better antioxidant than vitamin C.
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    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.
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    A computational predicting of possible inhibitors of the main SARS-CoV-2 protease found in Algerian herbal medicines
    (Universidad Nacional de Colombia, 2022) ;
    Yabrir, Benalia
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    Belhassan, Assia
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    Salgado-Moran, Guillermo
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    Lakhlifi, Tahar
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    Bouachrine, Mohammed
    COVID-19 is a zoonotic viral disease caused by the SARS-CoV-2 virus. Its abrupt outbreak has caused a tremendous challenge to public health systems due to the rapid spread of the virus. In this sense, a great deal of work has been focused on finding substances from herbal plants to be used against this virus. In order to investigate the molecular interactions between natural metabolites from Algerian herbal plants and the SARS-CoV-2 protease Mpro, computational docking and molecular dynamics were used, also the drug likeness degree and in silico ADMET prediction were carried out in this study. warfarin and catalponol preferentially binds to a pocket of the SARS-Cov-2 Mpro active site that is made up of residues His 41 to Glu 166 and Leu 27 to His 163 with a relatively low binding energy of -7.1 and -6.6 kcal/mol respectively. Dynamic molecular assay further established that only warfarin managed to stay in the active site. The results suggest that warfarin may be an interesting candidate for development as a medical treatment of COVID-19 and more research is proposed, without disregarding its toxicity which deserves to be well studied.
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    Publication
    Molecular docking and molecular dynamics studies of SARS-CoV-2 inhibitors: Crocin, digitoxigenin, beta eudesmol and favipiravir: comparative study
    (AMG Transcend Association, 2022)
    Mora, José R.
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    Cuesta, Sebastián A.
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    Belhassan, Assia
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    Salgado Morán, G.
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    Lakhlifi, Tahar
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    Bouachrine, Mohammed
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    Peña F., Carlos
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    Mendoza Huizar, Luis H.
    In this study, Crocin, Digitoxigenin, Beta-Eudesmol, and Favipiravir were docked in the active site of SARS-CoV-2 main protease (PDB code: 6LU7). The docking study was followed by Molecular Dynamics simulation. The result indicates that Crocin and Digitoxigenin are the structures with the best affinity in the studied enzyme's binding site. Still, Molecular Dynamics simulation showed that Digitoxigenin is the molecule that fits better in the active site of the main protease. Therefore, this molecule could have a more potent antiviral treatment of COVID-19 than the other three studied compounds.