Phyto-metabolomics of phlogacanthus thyrsiformis by using LC-ESI-QTOF-MS/MS and GC/QTOF-MS: Evaluation of antioxidant and enzyme inhibition potential of extracts

• A total number of 113 and 138 metabolites were successively identified in different extracts of Phlogacanthus thyrsiformis leaves by using LC-ESI-QTOF-MS/MS and GC/Q-TOF, respectively. • The chloroform extracts of the Phlogacanthus thyrsiformis leaves exhibit the highest antioxidant activity. • The ethyl acetate extract of the Phlogacanthus thyrsiformis has the highest inhibition potential for α-amylase and α-glucosidase enzymes. • SwissTargetPrediction software predicted the possible protein targets of identified phytometabolites. • For all the detected molecules, docking and molecular dynamics studies were performed. Phlogacanthus thyrsiformis ( P. thyrsiformis) is a non-conventional edible plant that has been used as a vegetable and as a traditional medicine to treat various diseases. This non-conventional edible plant is widespread in India, Yunnan-Chinese provinces, and Vietnam. Despite this potential claim, the phytochemical investigation of plants remains incomplete. In the present study, the chemical profile analysis of P. thyrsiformis leaves extracts was performed using LC-ESI-QTOF-MS/MS and GC/QTOF-MS and assessed for its antioxidants and enzyme inhibitory potential. A cursory examination of the phytometabolites of different solvents extracts revealed chloroform extract has different metabolites, including phenols, terpenes, and alkaloids. 113 and 138 metabolites, including primary and secondary metabolites, were identified using LC-ESI-QTOF-MS/MS and GC/QTOF-MS, respectively. Total phenolic content was observed highest in chloroform extract (60.59±1.25 mg GAE/g). Maximum antioxidant activity was found to be in chloroform extract, which was identified by DPPH (0.88±0.29 mg/mL), ABTS (0.54±0.1mg/mL) and FRAP assay (26.46±1.65 mg AA/g extract). Ethyl acetate extract have the highest α-amylase (0.09±0.11 mg/mL) and α-glucosidase (0.088±0.13 mg/mL) enzyme inhibition potential. For all the detected molecules, docking and molecular dynamics studies were performed. To the best of our knowledge, this is the first report that discusses LC-ESI-QTOF-MS/MS and GC/QTOF-MS-based metabolites profiling of P. thyrsiformis that can help to treat various diseases.