In silico docking and computational metabolomic approaches for antiparasitic drugs discovery from Boscia senegalensis (Capparaceae), a medicinal plant of Niger pharmacopoeia

The increasing resistance of gastrointestinal nematodes to conventional anthelmintic drugs highlights the need for alternative therapeutic strategies. Boscia senegalensis used to manage gastrointestinal disorders is a potentially useful source for novel anthelmintic compounds. This study aimed to identify natural metabolites from this species with antiparasitic potential through in silico approaches, including molecular networking (MN) and molecular docking. Several classes of secondary metabolites were identified, with flavonoids emerging as the predominant group. Among them, apigenin, luteolin, and kaempferol exhibited the strongest binding affinities to the acetylcholine agonist (PDB ID: 4ZK4) and xanthine oxidoreductase (PDB ID: 8J79). Additionally, on the basis of pharmacokinetic predictions, these compounds could be absorbed and metabolized. This study computationaly validates the traditional use of B. senegalensis in the treatment of helminthiasis and underscores its potential as a source of antiparasitic agents. Future studies are required in order to isolate and perform biological tests for veterinary antiparasitic drugs development.