Gas Chromatography-Mass Spectrometry (GC-MS), in silico and in vitro investigations of antioxidant and anti-inflammatory activities of Sinapis alba L. seed essential oil

Abstract

This study aims to identify the chemical constituents of Sinapis alba L. seeds essential oil and evaluate its antioxidant and anti-inflammatory activities. The chemicals were determined using Gas Chromatography-Mass Spectrometry (GC-MS), followed by predicting their biological potential in silico. Then, evaluation of their antioxidant activities in vitro using DPPH, FRAP, and Hydrogen Peroxide (H₂O₂) assays. Similarly, the anti-inflammatory activities were investigated through HRBC membrane stabilization, serum albumin denaturation, and proteinase inhibition assays. Our results showed that 3-butenyl isothiocyanate (58.36%), phenethyl isothiocyanate (0.95%), methallyl cyanide (0.64%), silane, ethenylethoxydimethyl- (0.51%), N-(3-methyl-2-butenyl)acetamide (0.50%), 4,5-epithiovaleronitrile (0.42%), and 3-carene (0.38%) were the major compounds revealed by GC-MS analysis. After passing the Lipinski rule, the compounds were predicted to be non-hepatotoxic agents, while the molecular docking manifested a great binding affinity between some target-ligand complex. Regarding the experimental study, S. alba essential oil showed significant antioxidant activity: DPPH (IC₅₀ = 394.42 ± 0.01 mg/mL), H₂O₂ (IC₅₀ = 498.81 ± 0.52 mg/mL), and FRAP (IC₅₀ = 95.45 ± 0.03 mg/mL). Besides, the anti-inflammatory tests including HRBC membrane stabilization, serum albumin denaturation, and proteinase inhibition established values of 34.77 ± 0.08%, 95 ± 0.01%, and 50.61 ± 0.03%, respectively. Taken together, our results demonstrate that S. alba L. seeds essential oil have potential antioxidant as well as anti-inflammatory properties, that could be a scope for further research and potential use in pharmaceutical products.