Eco-friendly extraction and antioxidant profiling of Rosmarinus officinalis L.: advances in supercritical fluid extraction, DFT, and ADMET analyses

• Superior Extraction Efficiency : Supercritical Fluid Extraction (SFE) outperforms conventional methods in yield and purity, optimizing bioactive compound recovery. • Increased Bioactive Compounds : Supercritical fluid extraction (SFE) yields rosemary extracts enriched with polyphenols and flavonoids, demonstrating potent antioxidant activity. • Promising Pharmaceutical Candidate : Computational (DFT) and pharmacokinetic (ADMET) studies validate Carnosic Acid’s potential for drug development. • Sustainable & Scalable Process : SFE offers an eco-friendly, energy-efficient, and industrially feasible approach to producing high-purity rosemary extracts. This study compares the antioxidant potential of Rosmarinus officinalis L. extracts obtained through Supercritical Fluid Extraction (SFE) and conventional methods, such as hydrodistillation and Soxhlet extraction. SFE was conducted under varying conditions of temperature, pressure, and co-solvent addition to optimize antioxidant activity. The results showed that SFE yielded the highest antioxidant content, including polyphenols (75–115 mg GAE/g) and flavonoids (16–19 mg QE/g). SFE extracts demonstrated superior radical scavenging activity (IC 50 : 0.14–11.7 μg/mL), surpassing the results of conventional methods. Density Functional Theory (DFT) calculations elucidated the molecular mechanisms underlying the antioxidant activity, and in silico ADMET analysis revealed the pharmaceutical potential of SFE extracts that are rich in Carnosic acid. These findings confirm that SFE is an efficient and eco-friendly method for producing high-quality rosemary extracts with significant antioxidant properties, suitable for pharmaceutical applications. Additionally, co-extraction waxes during SFE creates opportunities for functional textile applications.