A Phytochemical Analysis, Microbial Evaluation and Molecular Interaction of Major Compounds of _Centaurea bruguieriana_ Using HPLC-Spectrophotometric Analysis and Molecular Docking  
[PERSON]  
1 Department of Pharmacognoy, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia; [EMAIL_ADDRESS] (O.M.N.); [EMAIL_ADDRESS] (R.N.H.); [EMAIL_ADDRESS] (A.A.S.); [EMAIL_ADDRESS] (A.N.A.); [EMAIL_ADDRESS] (A.S.A.)  
[PERSON]  
1 Department of Pharmacognoy, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia; [EMAIL_ADDRESS] (A.S.A.)  
[PERSON]  
1 Department of Pharmacognoy, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia; [EMAIL_ADDRESS] (O.M.N.); [EMAIL_ADDRESS] (R.N.H.); [EMAIL_ADDRESS] (A.S.A.); [EMAIL_ADDRESS] (A.N.A.); [EMAIL_ADDRESS] (A.S.A.)  
[PERSON]  
2 Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia; [PERSON]DDRESS] (A.S.A.)  
[PERSON]  
3 Laboratory of Inorganic Chemistry, Department of Chemistry, University of Helsinki, P.O. Box 55, FI-00014 Helsinki, Finland
including hepatotoxicity, antimicrobial, anti-inflammatory, and cytotoxic activities which have been documented in several in vitro and in vivo studies [3; 5; 6; 7]. Previous phytochemicals reports have indicated that Centaurea genera are rich in sesquiterpene lactones [8], flavonoids [9], flavonoid glycosides [10], lignans [11], alkaloids [12], triterpenes [13], and anthocyanins [9]. There is growing worldwide interest in the antioxidant ability of phenolics of this genus. Several studies have reported that many Centaurea species, such as _C. cyanus_ [PERSON]. [14], _C. bornmuelleri_ [PERSON] [15], exhibit remarkable antioxidants properties that allow for their use as a potential source of new nutraceutical products.  
In course of our research of the genus Centaurea, we examined _Centaurea bruguieriana_ (DC.) Hand.-Mazz. (Synonym _Centaurea phylloccephala_ Boiss.) a Saudi Arabian plant, which was distributed in Najd province of Saudi Arabia [16]. _C. bruguieriana_ has been reported to have various biological effects such as larvicidal activity on a malaria vector, a primary cytotoxic effect, anti-peptide ulcer activity, and a hypoglycemic effect on rats [17; 18; 19; 20; 21]. Molecular docking plays an important role in the rationale of drug design. In the field of drug discovery, molecular docking is a method to predict the preferred orientation of one molecule to a second when bound to each other to form a stable complex. Molecular docking can be defined as an optimization problem, o describe the 'best-fit' orientation of a ligand that binds to a particular protein of interest [22; 23].  
Screening of phytocompounds through molecular modeling would help in building a stronger pipeline for in vitro and in vivo screening and reduce the chances of failure in clinical trials. Moreover, in silico studies could help in understanding the molecular mechanisms of action and targets of phytocompounds [24]. It is important to know that no studies have reported the phytochemical evaluation of _C. bruguieriana_ with respect to antioxidant, and antimicrobial properties, or molecular docking for the major compounds responsible for such activities. Therefore, the aim of this study was to investigate the phytochemical constituents present of _C. bruguieriana_ using GC-MS and HPLC analysis of two major compounds, luteolin 7-O-glucoside and chlorogenic acid, as well as the evaluation of antioxidant and antimicrobial activities along with molecular docking study.