Diverse Secondary Metabolites in Methanolic and Alkaloidal Extracts of Hunteria umbellata Leaves: Insights from Computational Molecular Networking

Plants have long served as a vital source of therapeutic agents in both traditional and orthodox medicine. However, with the shift in drug discovery towards laboratory synthesis, there is a decline in the exploration of natural sources for drug development. This downturn calls for return to natural drug discovery and, more importantly, towards the development of improved methods of isolating, identifying, and characterising chemical moieties obtained from plants. This study redirects attention to natural product research by employing advanced metabolomic and computational approaches to characterise the bioactive compounds of Hunteria umbellata. Metabolomic technique was employed, utilising liquid chromatography-tandem mass spectrometry (LC-MS/MS) to separate the chemical components. The isolated compounds were then identified using their mass-to-charge (m/z) ratios. Chromatograms were analysed using a computational molecular networking tool to match the m/z values to known compounds in mass spectrometry libraries. Eighteen compounds were successfully isolated from the methanolic and alkaloidal extracts, including Yohimbine, (-)-Epicatechin, Picrinine, Tubotaiwine, Quercetin-3-O-robinobioside, and Pheophorbide A. To our knowledge, this represents the first comprehensive metabolomic profiling of H. umbellata using computational molecular networking, revealing a diverse set of flavonoids and indole alkaloids. Notably, the detection of Pheophorbide A, a chlorin derivative with photodynamic therapy potential, constitutes a new report for this species and suggests unexplored therapeutic relevance. These findings provide significant insight into the bioactive components of Hunteria umbellata, supporting its traditional medicinal uses. Identifying clinically relevant compounds not only validates traditional practices but also highlights the plants potential for contributing to modern drug discovery efforts.