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Catuneragam nilotica has been used in ethnomedicine to treat snakebite, inflammation, and diarrhea among others. The aim of this research is to isolate, and characterize potential potential phospholipase A 2 (PLA 2) inhibitors from the roots of C. nilotica. The plant material was collected, authenticated, and sequentially extracted using solvents of increasing polarity starting from n-hexane, ethyl acetate, and methanol. The extracts as reported in our previous work, were screened in vitro for their inhibitory activity against PLA 2 enzyme from N. nigricollis venom using acidimetric assay. In line with the bio-activity guided isolation, methanol extract (being the most active) was subjected to chromatographic separation using silica gel and sephadex LH-20 which resulted in the isolation and characterization of scopoletin, and scopolin; the compounds were able to inhibit the hydrolytic actions of PLA2 enzyme with percentage inhibition ranging from 67.82 to 100.00 % and 65.76–93.15 %, respectively while the standard Antisnake Venom (ASV) had 74.96–85.04 % after 10 min incubation at 37 °C. The molecular docking of the compounds against PLA 2 enzyme was performed using Auto Dock Vina while ADME-Tox analysis was evaluated using swissADME and ProTox-II online servers; The findings indicated that both compounds were able to bind to the active site of PLA 2 enzyme with high affinity (−6.5 to −6.2 kcal/mol) and they exhibited favorable drug-likeness and pharmacokinetic properties, and according to toxicity predictions, scopolin was found to be non-toxic (LD 50 of 5000 mg/kg) while scopoletin has a slight chance of being toxic (LD 50 of 3800 mg/kg). In conclusion, the findings of the research revealed that the roots of C. nilotica contains phytoconstituents with anti-PLA 2 enzyme activity and thus, validates the ethnomedicinal claim of the use of the plant as herbal therapy against N. nigricollis envenomation. [Display omitted] • Scopoletin and Scopolin were identified from the roots of Catuneragam nilotica. • Both compounds were able to inhibit the hydrolytic actions of PLA 2 enzyme from Naja nigricollis venom. • The compounds interacted with key amino acid residues such as HIS47 and ASP48 at the active site of PLA 2 with high affinity. • Scopoletin and Scopolin also exhibited favorable drug-like and pharmacokinetics properties. • The roots of C. nilotica contain active phytoconstituents with proven antisnake properties. [ABSTRACT FROM AUTHOR]