Red wines attenuate TNFα production in human histiocytic lymphoma cell line: An NMR spectroscopy and chemometrics based study

Nuclear magnetic resonance (NMR) spectroscopy and multivariate data analyses methods are applied to the metabolic profiling of different red wines from Portugal. The water, methanol–water (1:1), and methanol fractions from solid phase extraction (SPE) with C18 resin were subjected to in vitro TNFα activity assay. Principal component analysis allowed the clear separation among the different SPE fractions according to the activity. Various supervised data reduction algorithms were tested and compared to highlight the TNFα inhibition by SPE fractions of wines. Partial least squares-discriminant analysis and orthogonal bidirectional PLS-DA were found most effective in discriminating the samples with different activities. By calculating variable importance in the projection, the active ingredients in the high activity samples have been identified as caftaric acid, quercetin, and catechin. Among the different vintages, samples from 2010 vintage were found with maximum anti-TNFα activity. The effectiveness of NMR spectroscopy in combination with chemometrics to identify the possible bioactivity in the several crude extracts is highlighted.