UPLC-QTOF-MS based targeted metabolomics to unravel the hepatoprotective marker compounds of Swertia chirayita

Swertia chirayita is a popular hepatoprotective herb according to 'Ayurveda'. This study characterises the phytochemicals of S. chirayita responsible for hepatoprotective properties was executed using targeted metabolomics approach. Different fractions of hydro-alcoholic extract of S. chirayita were subjected to assess in-vitro antioxidant and hepatoprotective properties in HepG2 cells. Furthermore, active fraction was further subjected to UPLC-QTOF-MS based targeted metabolomics to identify the phytochemicals linked to bioactivity. A complementary in-silico experiment was also performed to understand the interactions of identified molecules with CYP2E1 enzyme. It was observed that, n-butanol fraction deciphers significant (p < .05) and maximum antioxidant and hepatocyte protection compared to other fractions. UPLC-QTOF-HRMS analysis reveals that it contains 17 secondary metabolites various classes. Identified molecules showed potential interactions with the crucial amino acid residues in the active site of CYP2E1 protein indicate the possibility of inhibition which may counter APAP induced toxicity in HepG2 cells.