Metabolomics-based profiling with chemometric approach to identify bioactive compounds in Salacca zalacca fruits extracts and in silico molecular docking

Salak (Salacca zalacca) is well-known as snake fruit and it immensely studied for its antioxidative antidiabetic active metabolites throughout the southeast Asian countries. However, there are many remaining unidentified due to very low abundance natural variation, which need be further explored. Nowadays mass spectrometry (MS/MS) facilitates tentative identification of unknown compounds in crude herbal extracts. This study described metabolite profiling hydroalcoholic extracts S. zalacca analysed by LC-QTOF-MS/MS. The 60% ethanolic extract exhibited highest ?-glucosidase inhibition ferric reducing antioxidant power activities with IC50 15.94 µg/mL 78.13 ?g AAE/g, respectively. Multivariate data analysis (MVDA) an orthogonal partial least-squares (OPLS) algorithm was conducted correlate activity LC- QTOF-MS data. A total 4 were reported first time this identified based on molecular fragment ions. LC-QTOF-MS indicated presence carexane I, 5-phenoxytetrazol-1-yl)-2,3,5,6-hexahydrofurofuran-3-ethylurea, 3-acetylphenoxy)-N-[(2)-1-amino-4-methyl-1-oxopentan-2-yl]-4,5-dihydroxycyclohexene-1-carboxamide Ethyl 4-[5-methyl-2-oxo-1?,2?,5?,6?,7?,7?a-hexahydro-1H-spiro[indole-3,3?-pyrrolizine]-2?-ylamido] benzoate. Molecular docking those ?–glucosidase enzyme performed confirm their potential. These bioactive could suggested inhibitors functional food additives.