Unravelling the differences in metabolite accumulation in Cassia abbreviata Oliv. subsp. beareana (Holmes) Brenan leaves through computational tools: A comparative study

• Cassia abbreviate leaves were studied across municipalities in the Vhembe District. • Metabolite accumulation differed in the leaves of Cassia abbreviate. • Environmental factors influence metabolite accumulation in C. abbreviate leaves. • Chemometrics tools were used to compare the different metabolites in the leaves. In any biodiverse ecosystem, there are known medicinal plant species. Among the notable plant species in the Vhembe region of the Limpopo Province in South Africa is Cassia abbreviata Oliv. Cassia abbreviata produces secondary metabolites with potential therapeutic properties, including antidiabetic, antioxidant, and antimicrobial activities, making them valuable in both traditional medicine and scientific research. The current research focuses on comparing the metabolite composition of Cassia abbreviata leaves collected from four local municipal areas in the Vhembe District, namely Thulamela, Musina, Makhado, and Collins Chabane local municipalities. The secondary metabolites from dried leaves were extracted using 80% methanol and analysed on the Ultra-High-Performance Liquid Chromatography coupled with Quadrupole Time-of-Flight Mass Spectrometry (UHPLC-qTOF-MS). Multivariate data analysis (MVDA) was used to identify and compare the secondary metabolites extracted. Global Natural Products Social (GNPS) Molecular Networking supported the analysis and visualization of metabolite distribution across municipal areas, highlighting clusters of flavonoids and anthraquinones, thus suggesting diverse metabolite profiles in all municipal areas. Soil properties, including clay content, sand content, organic carbon, and pH, were extracted from harmonized global soil databases and aggregated using spatial mean aggregation. The study highlighted significant regional differences in the accumulation and distribution of secondary metabolites in Cassia abbreviata , suggesting that local environmental factors, such as soil composition and variable climate conditions, shape the biochemical composition of the plant. This study also enhances our understanding of how Cassia abbreviata adapts to different ecological conditions, providing insights into region-specific maintenance and harvesting practices that optimize its medicinal and pharmaceutical potential.