In Vitro and In Silico Cytotoxic and Antibacterial Activities of a Diterpene from Cousinia alata Schrenk

A biologically guided isolation of secondary metabolites from Cousinia alata Schrenk wild plant growing in Akmola region, Kazakhstan, led to the bioactive diterpene grindelic acid (1). Six flavonoids were also isolated and identified as retusine (2), pachipodol (3), jaranol (4), penduletin (5), casticin (6), 5, 7, 3?-trihydroxy-3, 4?-dimethoxyflavone (7). Penduletin (5) showed moderate cytotoxic activity assay. Grindelic exhibited promising against Artemia salina nauplii antibacterial Staphylococcus aureus, Bacillus cereus, Salmonella enteritidis. The presence essential pharmacophoric features histone deacetylase (HDAC) inhibitors structure encouraged us run a molecular docking study HDAC enzyme understand its mechanism action on level. binding mode interaction similar that cocrystallized ligand good affinity with free energy ?18.70 kcal/mol. structures compounds determined by MS, 1D, 2D NMR spectroscopy methods. Compounds (1–7) for first time genus.