Exploring the essence of celery seeds (Apium graveolens L.): Innovations in microwave-assisted hydrodistillation for essential oil extraction using in vitro, in vivo and in silico studies

This study presents the composition analysis of essential oils extracted from celery seeds (Apium graveolens) collected from Morocco. The essential oil, termed AG-EO, was obtained through microwave-assisted hydro-distillation, and its composition was characterized using gas chromatography/mass spectrometry (GC/MS). Antimicrobial properties were assessed utilizing disc diffusion and microdilution assay methods, while antioxidant activities were evaluated through spectrophotometric techniques. Additionally, in vivo anti-inflammatory effects were investigated. The molecular docking technique, a computational approach utilized to predict the binding of small molecules to specific proteins, was employed to elucidate the antioxidative and antibacterial characteristics of the constituent molecules. The physicochemical and pharmacokinetic features of absorption, distribution, metabolism, excretion, and toxicity (ADME-Tox) tests were anticipated to provide insights into the drug likeness, pharmacokinetic characteristics, and expected safety profiles upon ingestion and the potential pharmacological activity of the identified compounds. Fifteen constituent compounds representing 99.99 % of AG-EO were identified and quantified by the use of GC/MS. The main constituent, comprising 64.58 % of AG-EO was limonene. AG-EO demonstrated a significant DPPH free radical scavenging activity, showing estimated scavenging rates of 8.49 ± 0.00 µg/mL, and 5.09 ± 0.04 µg/mL for ABTS+. AG-EO exhibited reducing Power (RP) and total antioxidant activity (TAC) of 3.42 ± 0.01 µg/mL and 245.93 ± 0.04 mg AAE/mL, respectively. AG-EO exhibited significant antimicrobial activity against all tested microorganisms. Additionally, the anti-inflammatory activity demonstrated the remarkable efficacy of AG-EO. It holds promise for large-scale utilization as an environmentally friendly preservative within the food and agriculture industries, effectively countering fungal growth and aflatoxin contamination in stored commodities. Additionally, it exhibits potential as a suitable candidate for the development of pharmaceutical drugs.