LC–MS/MS-based metabolomic profiling of Syzygium cumini (L.) Skeels identifies key phytochemicals associated with α-amylase inhibition and antioxidant activity

Abstract

Indian blackberry ( Syzygium cumini (L.) Skeels) possesses immense pharmacological potential. However, understanding the phytochemicals responsible for its biological activities requires detailed characterization of its metabolite composition and associated bioactivities. This study provides a comprehensive LC–MS/MS-based profiling of bioactive compounds and sugars in three contrasting genotypes (PCJ-9, 15, 17) across pulp and seed tissues. We quantified 49 metabolites and identified distinct tissue-specific fingerprints using OPLS-DA (Q 2 = 0.756–0.988). Seeds were enriched with phenolics (rutin, gallic acid), while pulp dominated in anthocyanins and soluble sugars. Correlation analysis revealed that total flavonoid content (TFC), particularly catechin, along with the phenolic acid protocatechuic acid, was strongly associated with antioxidant and α-amylase inhibitory activities ( r = 0.95–0.97), compared with total phenolic content. The small-seeded PCJ-15 genotype emerged as the most promising genotype based on its phytochemical composition and in vitro antioxidant and α-amylase inhibitory activities. KEGG pathway analysis revealed a metabolic “hub” in flavonoid biosynthesis and identified a significant inverse correlation between primary sugar accumulation and secondary metabolite synthesis ( r < − 0.70). These findings suggest that S. cumini may serve as a rich natural source of bioactive phytochemicals with significant antioxidant and α-amylase inhibitory properties. The observed phytochemical and bioactivity profiles highlight its potential for functional food and nutraceutical applications targeting metabolic disorders.