Molecular Docking Prediction and In Vitro Investigation of Polyphenol Fraction from Senecio biafrae on Pro-Inflammatory Enzymes

Abstract

Plants containing anti-inflammatory compounds often regulate proinflammatory enzymes to prevent the onset of inflammatory conditions. This study aimed to examine the effect of Senecio biafrae leaf fractions on pro-inflammatory enzymes using an in vitro model, as well as molecular docking prediction technique to explore the anti-inflammatory properties of Senecio biafrae leaves. Thirty grams of Senecio biafrae crude extract were divided into two halves, with the first half partitioned and the second half fractionated using Amberlite XAD-16 resin to obtain polyphenol-rich fractions. The flavonoids and phenolic contents of the fractions were quantified. The polyphenol-rich fraction was fingerprinted using liquid chromatography mass spectrometry and evaluated for anti-proinflammatory enzyme activities. The compounds detected were subsequently analysed through molecular docking. The results indicated that the polyphenol-rich fraction had the highest total phenolic (1485.51±0.14 µg GAE/g) and flavonoid (428.07±0.03 µg QUE/g) concentrations. It also exhibited high xanthine oxidase activity in a dose-dependent manner and comparable lipoxygenase inhibitory activity with the standard anti-inflammatory drug. Comparing the polyphenol-rich fraction of Senecio biafrae to standard anti-inflammatory drugs, molecular docking analysis predicted that Fluperlapin and Methyl picraquassioside-A had the highest inhibitory activities against xanthine oxidase (-9.9 kcal/mol.) and cyclooxygenase (-8.9 kcal/mol.), while Stigmatellin Y had similar inhibitory activity against 5-lipoxygenase. Senecio biafrae's polyphenolic-rich fraction may serve as a foundation for the development of novel anti-inflammatory agents, but further research is needed to validate its anti-inflammatory properties through structural elucidation and in vivo investigation of the compounds identified in the polyphenol-rich fraction of Senecio biafrae.