Phytochemical Profiling and Molecular Docking Investigation of Avocado (Persea Americana Mill. Cultivar Hass) Leaves and Seeds: Implications for Antioxidant Activity and Health Benefits

Abstract

Abstract Despite the rising interest in avocado leaves and seeds' health benefits, little or no research has been conducted on both their phytochemical profiles in conjunction with molecular docking investigations, particularly in relation to its antioxidant activity. Utilizing phytochemical screening, molecular docking, and ADMET predictions, this study, investigates the antioxidant properties of avocado leaves (AVL) and seeds (AVS). Results show that AVS has a high presence of flavonoids (+++), terpenoids (+++), but a low presence of phenols (+), while AVL has a high presence of tannins (+++) and phenols (++). Molecular docking studies validate two AVL (L01 and L02) and two AVS (S02 and S03) compounds based on binding affinity and interactions with 2rgu.pdb, 3mng.pdb, and 2vwi.pdb protein targets. ADMET studies indicate that AVL and AVS extracts have favourable bioavailability and health safety characteristics. Additionally, DPPH, ABTS and FRAP radical inhibition (%) results show that AVL (46.36%/DPPH, 6.67%/ABTS, 11.07%/FRAP) has lesser antioxidant activity than AVS (70.97%/DPPH, 47.35%/ABTS, 3.66%/FRAP).