Metabolomics profiling of traditional botanical concoctions: Agniastra, Brahmastra and Neemastra

This study employed a untargeted GC–MS and LC–MS metabolomics, to characterize metabolite profiles of botanical concoctions such as Agniastra (AG), Brahmastra (BR), and Neemastra (NM) used in Indian natural farming as biocontrol agents. GC–MS analysis showed organic acids (24%), organoheterocyclic compounds (19%), and organometallics (25%) as dominant classes in AG, BR, and NM, respectively. LC–MS profiling indicated lipids as the most abundant metabolites across all formulations (AG: 29%, BR: 32%, NM: 40%), followed by organoheterocyclic and organometallic compounds. Core metabolites identified by GC-MS included benzamides, 2-butenoic acid, and L-alanine, along with 247 formulation-specific compounds such as nicotine, lactic acid and benzoic acid (AG); 2-methylpropanoic acid, 2-methylbutanoic acid, and L-proline (BR); and oleic acid and 3-hydroxybutyric acid (NM). LC-MS profiling detected 306 shared metabolites (plantamajoside, cucurbitacins, glycine, glutamic acid, and lysine), alongside unique sets in AG (946), BR (618), and NM (611). Many of these metabolites exhibited pesticidal or stress-mitigating properties, underscoring their functional relevance.