Discovering the Anti-Inflammatory Potential of Compounds Isolated from the Aerial Parts of Gelasia tomentosa (L.) Zaika, Sukhor. & N.Kilian (Syn. Scorzonera tomentosa), Through In Vitro Techniques and Advanced In Silico Modeling Approaches.

Gelasia tomentosa (L.) Zaika, Sukhor. & N.Kilian which is known formerly as Scorzonera tomentosa L., a wild edible plant species in Turkey, is traditionally used against rheumatism and for wound healing. In this study, we explore its anti-inflammatory compounds, evaluating effectiveness through human red blood cell stabilization and in silico models, alongside physico-chemical and pharmacokinetic profiles. In vitro activity-guided fractionation allowed the isolation of sixteen compounds from the aerial parts of G. tomentosa, which were identified as hyperoside (1), isoquercetin (2), quercetin 3-O-β-apiofuranosyl-(1→2)-β-galactopyranoside (3), quercetin 3-O-β-apiofuranosyl-(1→2)-β-glucopyranoside (4), 7-methoxyapigenin-6-C-β-apiofuranosyl-(1→2)-β-glucopyranoside (5), apigenin-6-C-β-apiofuranosyl-(1→2)-β-glucopyranoside (6), dihydrodehydrodiconiferyl-alcohol-4-O-β-glucopyranoside (7), cichoriin (8), 7-O-methylisoorientin (9), isoorientin (10), swertisin (11), 3,5-O-dicaffeoylquinic acid methyl ester (12), 4,5-O-dicaffeoylquinic acid methyl ester (13), staphylinioside E (14), 3,5-O-dicaffeoylquinic acid (15), and 4,5-O-dicaffeoylquinic acid (16). Compound 16 displayed the highest potential anti-inflammatory activity (IC50 = 0.55 ± 0.00 mg/mL). However, the fraction with compounds displayed stronger biological activity than the isolated ones. In silico findings supported the anti-inflammatory potential, enhancing TP53 expression and cell membrane protection. Cichoriin (8) and staphylinioside E (14) are in accordance with Lipinski's, Pfizer's, GSK's, and Golden Triangle rules, indicating a favorable ADME profile as a drug candidate. Further studies are needed to test this potential in specific inflammation models.