HPLC/MS Phytochemical Profiling with Antioxidant Activities of Echium humile Desf. Extracts: ADMET Prediction and Computational Study Targeting Human Peroxiredoxin 5 Receptor

Plant-based antioxidants such as polyphenols have gained significance in primary health care needs, due to their potential and therapeutic use modern medicine. Thus, the present study aimed evaluate, for first time, effect of solvents on extraction yield, polyphenolics, phytoconstituents antioxidant properties various extracts (aqueous, methanol, ethyl acetate, dichloromethane, hexane) Echium humile Desf. (E. Desf.) through vitro silico studies. Statistically, among solvents, both methanol (443.05 ± 0.50 mg GAE/g extract) aqueous (440.59 displayed equipotent highest total phenolics content (TPC), while dichloromethane extract had maximum flavonoid (TFC) (151.69 0.60 QE/g extract), flavonol (TFlC) (97.39 0.19 carotenoids (TCC) (537.85 5.06 ?-CE/g). Meanwhile, condensed tannin (TCTC) was recorded together with hexane (131.50 0.1 (125.74 5.72 extracts. The results studies revealed that acetate exhibited a potent scavenging 2,2-diphenyl-1-picrylhydrazyl radical (DPPH•) (IC50 = 17.25 1.76 µg/mL) 2,2?-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS•+) (1433.30 1.78 µg/mL), significant (p < 0.05) ferric ion reducing power (FRAP) activity (375.00 0.02 capacity (TAC) (1999.00 2.05 µg AAE/g). In addition, quantification polyphenolics most active E. extract, has been assessed by HPLC/MS, leading identification p-coumaric, trans-ferulic acids cirsiliol major constituents. Additionally, molecular docking analysis showed selected phytocompounds, naringin (?7.0 kcal/mol) followed 1,3-di-O-caffeoyquinic acid (?6.6 kcal/mol), rosmarinic rutin (?6.5 apigenin-7-O-glucoside lowest binding potential. Furthermore, ADME toxicity parameters justify identified compounds from are safer replace synthetic drugs side effects. obtained can provide valuable information medical agent improve immunity.