Comparative UPLC/MSn study and multimodal assessment of the anti-inflammatory, analgesic, and antioxidant properties of methanol and aqueous extracts of Scabiosa atropurpurea L.

Algerian Scabiosa atropurpurea traditionally known for its medicinal uses in treating scabies, respiratory coughs, and internal inflammation. In this study, UPLC/ESI/MSn profile and total phenolic as well flavonoid contents were determined for aqueous (AqE) and methanol (ME) extracts separately prepared from aerial parts of S. atropurpurea. The antioxidant and analgesic activities were evaluated. In addition, acute oral toxicity together with different in vitro and in vivo models viz. anti-protein denaturation and xylene, croton oil-induced mouse ear and formalin-induced paw edematous assays were applied for anti-inflammatory assessment. Phytochemical analysis had revealed that both extracts were rich in polyphenolics and flavonoids content. UPLC/MSn analysis resulted in the tentative identification of thirty-four secondary metabolites belonging to different chemical classes with major presence of flavonoids and tannins. The in silico pharmacodynamic profile was performed on some selected compounds. It was observed that di-caffeoylquinic acid elicited the most promising inhibitory activity against cyclooxygenase-2 (5F19) with a docking score equal to -10.1 Kcal/mol. AqE showed a high antioxidant potential (IC50 of 6.1 ± 0.34 mg/mL and IC50 of 0.13 ± 0.01 mg/mL) for HO. radical and H2O2 assays, respectively. It also showed the greatest protein denaturation inhibition (61.97% at 1 mg/ml) compared to ME (33.6% at the same dose). Both extracts showed no signs of toxicity with LD50 of exceeds 5 g/kg of body weight for each extract. Both extracts revealed a significant and comparable in vivo anti-inflammatory activity, while ME showed more potent analgesic activity compared to AqE in the acetic acid-induced writhing test. These findings warrant the continuation development of research for drug discovery from S. atropurpurea as antioxidant, anti-inflammatory and analgesic effects.