Sterols from <i>Centaurea pumilio</i> L. with cell proliferative activity: <i>In vitro</i> and <i>in silico</i> studies

Abstract Numerous studies highlighted the impact of natural products, particularly phytosterols, in wound healing while providing less expensive alternatives to chemically synthesized drugs, with side effects. Centaurea pumilio L. (family Asteraceae) is a rare and endangered species genus few reports concerning its chemistry. Our phytochemical investigation for non-polar fraction aerial parts led isolation identification new compound ( 6 ) identified as stigmast-1,5-dien-3- O -β- d -glucopyranoside along five known sterols triterpenes 1–5 taraxasterol, β-sitosterol, stigmasterol, β-sitosterol glucoside, stigmasterol-3- -glucopyranoside. Structures isolated compounds have been characterized using 1D, 2D NMR, mass spectral analyses. The cell viability proliferative activity were evaluated an MTT assay on cultured human primary umbilical vein endothelial cells (HUVEC). None exhibited any sign cytotoxicity. Nonetheless, 5 moderately enhanced HUVEC growth by 14 16%, respectively, at maximal tested dose (50 µg/mL). As inhibition glycogen synthase kinase 3-β (GSK3-β) enzyme important enhance process; therefore, molecular docking was performed understand possible interactions between bioactive GSK-3β binding pocket active amino acid residues. Both able bind substrate‑binding site potentially interact key residues, forming strong π hydrogen catalytic revealing lower energy (−7.185 −6.303 kcal/mol, respectively) than that indirubin-3-monooxime (−5.303 kcal/mol); thereby representing replacements candidates inhibitors.