In Silico Study of Palm Fruit (Elaeis Guineensis) Identification of Secondary Metabolites (Knapsack)

Activity and Toxicity (Way2drug)

Abstract

Palm kernel fruit (Elaeis guineensis) is a small, low-yield fraction of the fruit that is often considered waste, but is thought to contain pharmacologically valuable secondary metabolites. This study aims to map the secondary metabolites of palm kernel meal using KNApSAcK and predict their activity and toxicity using PASS Online and GUSAR Online.The study was conducted by searching for metabolites in KNApSAcK Metabolomics, predicting biological activity in PASS (threshold Pa ≥ 0.7), and evaluating acute toxicity in five exposure routes using GUSAR, then analyzed descriptively, quantitatively, and qualitatively. A total of 15 metabolites were identified, including phenolic acids (4-hydroxybenzoic acid), saturated/unsaturated fatty acids (lauric, myristoleic, palmitoleic), carotenoids (alpha-carotene), vitamin E (delta-, beta-, gamma-, alpha-tocopherol) and tocotrienols (alpha-, beta-, delta-, gamma-tocotrienol), diterpenoids (Gibberellin A110), and volatile terpenes (isoprene). PASS predictions highlight antioxidant activity and lipid peroxidation inhibition; alpha-tocotrienol shows high scores as a reductant (0.979) and lipid peroxidase inhibitor (0.977). GUSAR toxicity estimates indicate that the majority of compounds are classified as OECD class 4–5 for the oral route with relatively high LD50 values, including alpha-tocopherol (4790 mg/kg) and palmitoleic acid (4906 mg/kg).