Comprehensive analysis of Moroccan middle atlas rosemary: Phytochemical profiling, antioxidant activity, and molecular docking

Abstract

This study assessed the total flavonoids, polyphenols, condensed tannins, and antioxidant activity ( in vitro and in silico ) of aqueous and organic extracts of fresh Moroccan rosemary ( Rosmarinus officinalis ) and hydro-distillation residues. Quantitative methods identified distinct compound profiles. Notably, the hydro-acetone composite exhibited heightened polyphenolic concentrations in both the rosemary samples. Conversely, hydro-methanolic extracts showcased elevated flavonoid levels (RD: 68.4 ± 1.1 mg EC/g MS, RF: 47.1 ± 1.0 mg EC/g MS) alongside condensed tannins (RF: 19.3 ± 0.2 mg EC/g MS, DR: 11.8 ± 0.1 mg EC/g DM). HPLC-ESI-MS analysis provided profound insights into the chemical composition of the hydromethanolic, hydroacetone, and aqueous extracts, identifying 20 compounds, predominantly phenolic diterpenes, flavonoids, and organic acids. Furthermore, rosemary extracts exhibited robust antioxidant activity. Molecular docking analyses revealed specific interactions between key rosemary compounds (Carnosol, Carnosic Acid, and Rosmarinic Acid)–and target proteins, shedding light on their potent antioxidant properties and providing valuable insights for pharmaceutical and therapeutic applications. By revealing the intricate phytochemical characterization of rosemary from the Moroccan Middle Atlas, this study enriches our understanding of its composition and paves the way for its potential applications in pharmaceuticals, supplements, and natural additives, enhancing its industrial significance.