Chemical profiling, phytotoxicity, and in silico evaluation of Eremobium aegyptiacum subsp. longisiliquum: volatile compounds and fatty acids as potential natural herbicidal agents

Abstract Weeds are a major challenge in agriculture, and plant-derived natural compounds offer a sustainable alternative to synthetic herbicides. Eremobium aegyptiacum subsp. longisiliquum , a native species growing in the semi-arid regions of Ghardaia, Algeria, remains largely unexplored for its bioactive potential. This study aimed to investigate the volatile compounds, fatty acids composition, and phytotoxicity of n -hexane and dichloromethane extracts using wheat germination and leaf puncture assays, complemented by molecular docking analyses. SPME-GCMS and fatty acid profiling revealed a chemically rich composition dominated by hexahydrofarnesylacetone (45%), undecane (27.2%), dihydroactinidiolide (14%), oleic acid (49.8%), and palmitic acid (30.8%).HS-SPME-GC-MS analysis revealed a volatile fraction dominated by hexahydrofarnesylacetone (45.0%), undecane (27.2%), and dihydroactinidiolide (14.0%), while fatty acid profiling identified oleic acid (49.8%) and palmitic acid (30.8%) as the major lipid constituents. Both extracts exhibited dose-dependent inhibition of wheat seed germination and induced necrotic lesions on Oxalis corniculata , Urtica dioica , and Brachypodium sylvaticum , with the n -hexane extract showing the strongest activity. Molecular docking suggested that the major constituents may interact with key plant enzymes, including acetohydroxyacid synthase (AHAS), 4-hydroxyphenylpyruvate dioxygenase (HPPD), and protoporphyrinogen oxidase (PPO). These interactions may be associated with the disruption of amino acid biosynthesis and pigment-related pathways.