Optimization of Vegetable Oil Extraction of Astaxanthin from Shrimp Waste and Its Anti-Inflammatory Potential: Experimental and Computational Approaches
Astaxanthin, a marine-derived xanthophyll carotenoid largely distributed in shrimp waste, has attracted considerable interest for its potent anti-inflammatory properties and unique molecular structure. In this study, an eco-friendly extraction method was developed for the extraction on astaxanthin from processing waste of red blue shrimp Aristeus antennatus (Risso, 1816) collected in Mostaganem, Algeria. The anti-inflammatory effect of astaxanthin extract was investigated in vitro and in silico two key inflammatory mediators, NF-κB and COX-2. A maximum yield of 264.96 μg/g of shrimp waste using sunflower oil at solid-to-liquid ratio of 1:10 at 60 °C for 60 min. The anti-inflammatory activity of the extracted astaxanthin was evaluated in vitro using a bovine serum albumin denaturation assay, where astaxanthin demonstrated a clear, dose-dependent inhibition, achieving 64% inhibition at 250 µg/mL compared to 80% for the reference drug diclofenac. In silico molecular docking revealed strong binding affinities of astaxanthin to both the p50/p65 subunit of NF-κB (–7.9 kcal/mol) and the COX-2 enzyme (–10.4 kcal/mol), with detailed interaction analyses highlighting key hydrophobic, hydrogen bonding, and π-σ orbital contacts that underpin its dual-target specificity. ADMET predictions indicated limited oral bioavailability due to high lipophilicity, but a favorable safety profile and low risk of cytochrome P450-mediated interactions.