CAFFEINE ANALOGUES WITH ANTIOXIDANT AND EPITHELIAL ANTICANCER POTENTIAL
An in silico study
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This book comprises an in silico study of caffeine analogues for obtaining drug candidates with potential antioxidant and epithelial anticancer activity. To this end, molecular modeling methods, statistical analysis, virtual screening techniques from pharmacophore, obtaining molecules in the ZINC database, validation of a computational method to obtain chemical-quantitative descriptors, as well as pharmacokinetic and toxicological analyses and molecular docking were used. As a result, two molecules were obtained with top characteristics that allow their indication for further analysis in order...
This book comprises an in silico study of caffeine analogues for obtaining drug candidates with potential antioxidant and epithelial anticancer activity. To this end, molecular modeling methods, statistical analysis, virtual screening techniques from pharmacophore, obtaining molecules in the ZINC database, validation of a computational method to obtain chemical-quantitative descriptors, as well as pharmacokinetic and toxicological analyses and molecular docking were used. As a result, two molecules were obtained with top characteristics that allow their indication for further analysis in order to experimentally prove the theoretical results obtained.
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