Browsing by Author "Barigye, Stephen Jones"

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    DPPH• Free Radical Scavenging Activity of Coumarin Derivatives. In silico and in vitro Approach
    (Mol2Net, 2015) Jorge, Elizabeth Goya; Rayar, Anita Maria; Barigye, Stephen Jones; Rodríguez, María Elisa Jorge; Veitía, Maite Sylla Iyarreta
    The interest of coumarins as antioxidant agents has attracted much attention in recent years. A quantitative structure-activity relationship (QSAR) study of the DPPH• (2,2-diphenyl-lpicrylhydrazyl) radical scavenging ability of chemical compounds, based on the 0-3D DRAGON molecular descriptors and an artificial neural networks (ANN) technique was developed. The built mathematical model showed a correlation coefficient for the training set (R2) = 0.71, an external correlation coefficient (𝑄𝑒𝑥𝑡 2) = 0.65 and it was used to predict the antioxidant activity of 4-hydroxycoumarin derivatives. Besides, an experimental in vitro assay was developed for the reference compound of this group (4-hydroxycoumarin) and the results obtained confirmed the predictions made by the ANN.
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    Ten Years of the MIA-QSAR Strategy: Historical Development and Applications
    (International Journal of Quantitative Structure-Property Relationships, 2016) Barigye, Stephen Jones; Freitas, Matheus Puggina de
    It has been a decade since the introduction of the MIA-QSAR (acronym of Multivariate Image Analysis applied to Quantitative Structure Activity Relationship) method. While many successes have been achieved over the years, the path for the progressive development of this method has been far from straight; several hurdles have been encountered and corresponding solutions devised, some immediately and others gradually. This report offers a comprehensive treatise of the most relevant stages in the historical development of the MIA-QSAR strategy. New challenges and future prospects are also discussed.