Anti-proliferating and antioxidant properties of Eriobotrya japonica fruit in human breast cancer cells combined with in silico study

This study aimed to identify compounds in the fruits of the medicinal Eriobotrya japonica L, determine anti-apoptotic properties in human breast cancer cells and predict the mechanism via docking and bioinformatic analyses. HPLC-ESI-HRMS/MS metabolite profiling of E. japonica ethanolic extract allowed the identification of eight compounds. Subsequent network pharmacology and molecular docking simulations targeting key cancer-related proteins showed excellent predictive activity (Pa > 0.71) for seven of the compounds. Two of the compounds hyperoxide (C6) and afzelin (C8) showed strong affinities with inducible nitric oxide synthase (iNOS) and beta-1 adrenergic receptor-β (ADRB1) with ΔG of −11.5 and −12.1, respectively. Radical scavenging data showed compound C8 (EC₅₀ 89.1 µg/mL, ABTS+•; 96.1 µg/mL, DPPH) was the most active in relation to other compounds and the extract (EC₅₀ 115.5 µg/mL, ABTS+•; 101.5 µg/mL, DPPH). The cytotoxicity (LD₅₀) was 96.1–178.9 µg/mL) for cancerous MCF-7 cells compared to 1,105-2,066 µg/mL for normal MCF-10A cells.