Exploring the Health Benefits of Phenolic Compounds in Moroccan Virgin Olive Oil: Chemical Profiling, Antioxidant Activity, and Computational Insights into COX Inhibition

Olive oil, often referred to as "green gold," is renowned for its therapeutic and nutritional benefits, primarily attributed to its rich phenolic content. This study investigates the influence of factors such as olive variety, production method, maturity index, and geographical origin on the chemical composition and antioxidant activity of Moroccan virgin olive oil. Phenolic compounds, including tyrosol, hydroxytyrosol, oleacein, and oleocanthal, were identified and quantified using Liquid Chromatography, High-Resolution Mass Spectrometry (LC-HRMS), and High-Performance Liquid Chromatography (HPLC). These compounds are shown to significantly contribute to the oil's antioxidant properties. In parallel, computational techniques were employed to analyze the pharmacokinetic characteristics (ADME-Tox) and structural interactions of key phenolic compounds, including luteolin and diosmetin, with COX-1 and COX-2 enzymes. Molecular docking studies revealed strong binding affinities, suggesting their potential as dual inhibitors with anti-inflammatory effects. Molecular dynamics simulations further demonstrated the stable interaction of luteolin and diosmetin within the active sites of COX-1 and COX-2 over a 100 ns simulation period. This study highlights the structural and energetic aspects of phenolic compounds in virgin olive oil, underscoring their health benefits and potential as new therapeutic agents for inflammation-related disorders. It also reinforces olive oil’s significance as a functional food with both nutritional and medicinal applications.