A Phytochemical Analysis, Microbial Evaluation and Molecular Interaction of Major Compounds of Centaurea bruguieriana Using HPLC-Spectrophotometric Analysis and Molecular Docking

Centaurea is one of the most important genera within family Asteraceae. An investigation phytochemical composition bruguieriana using Gas-Chromatography coupled to Mass spectrometry (GC-MS) was performed. Antimicrobial activity evaluated minimum inhibitory concentration method (MIC) and validated by molecular docking for major compounds active fraction (1,10-di-epi-cubenol methyl 8-oxooctanoate) C. against three bacterial receptors (TyrRS, DNA gyrase, dihydrofolate reductase (DHFR)). Evaluation antioxidant conducted 2,2-diphenyl-1-picrylhydrazyl (DPPH) 2,2′-azino-bis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) assays. High-performance liquid chromatography (HPLC) used identify quantify contents from ethyl acetate (luteolin 7-O-glucoside, chlorogenic acid, kaempferol isorhamnetin). The antimicrobial test showed that chloroform more all microbial strains. results two good affinities were made between 1,10-di-epi-cubenol selected (TyrRs: −6.0 Kcal/mol −8.2 obtained with clorobiocin (standard); gyrase: −6.6 −9.1 Kcal/mole clorobiocin; DHFR: −7.4 −6.3 SCHEMBL2181345 Standard). Antioxidant evaluation in DPPH (IC50 49.4 µg/mL) ABTS 52.8 models. HPLC luteolin 7-O-glucoside (7.4 µg/mg), acid (3.2 µg/mg). Our study demonstrated bruguierana a promising source bioactive compounds.