Bioinformatics as a newly emerging discipline is considered nowadays a reference to characterize the physicochemical and pharmacological properties of the actual biocompounds contained in plants, which has helped the pharmaceutical industry a lot in the drug development process. In this study, a bioinformatics approach known as in silico was performed to predict, for the first time, the physicochemical properties, ADMET profile, pharmacological capacities, cytotoxicity, and nervous system macromolecular targets, as well as the gene expression profiles, of four compounds recently identified from Centaurea tougourensis via the gas chromatography–mass spectrometry (GC–MS) approach. Thus, four compounds were tested from the n-butanol (n-BuOH) extract of this plant, named, respectively, Acridin-9-amine, 1,2,3,4-tetrahydro-5,7-dimethyl- (compound 1), 3-[2,3-Dihydro-2,2-dimethylbenzofuran-7-yl]-5-methoxy-1,3,4-oxadiazol-2(3H)-one (compound 2), 9,9-Dimethoxybicyclo[3.3.1]nona-2,4-dione (compound 3), and 3-[3-Bromophenyl]-7-chloro-3,4-dihydro-10-hydroxy-1,9(2H,10H)-acridinedione (compound 4). The insilico investigation revealed that the four tested compounds could be a good candidate to regulate the expression of key genes and may also exert significant cytotoxic effects against several tumor celllines. In addition, these compounds could also be effective in the treatment of some diseases related to diabetes, skin pathologies, cardiovascular, and central nervous system disorders. The bioactive compounds of plant remain the best alternative in the context of the drug discovery and development process.

The objective of the present study was to determine the pharmacological properties of the methanolic (MeOH) extract of Marrubium deserti leaves. For this purpose, antioxidant activity was carried out by DPPH and Ferric reducing power (FRAP) assays respectivelywhile In vivoanti-inflammatory activity was tested by carrageenan-induced paw edema model. The Phytochemical investigation revealed the presence of several biocompounds, and total phenolic and flavonoidcontents were also determined to support our results and revealed a high proportions of polyphenols (184 ± 0.78 mg GAE/g extract) and flavonoids (28.48 ± 0.40 mg QE/g extract). The MeOH extract demonstrated great pharmacological properties with a dose-effect relationship. Thus, a great antioxidant effect was recorded in both DPPH and FRAP assayswith a respective IC50 of (15.1 μg/ml) and (80.01 ± 1 μg EAA/g of extract) and were considered significant (P<0.05) when compared to respective standards. On the other hand, anti-inflammatory results suggested that the plant extract could effectively oppose the inflammation caused by carrageenan at the dose of 200 mg/kg with significant decrease (84.1 %) of inflammation. These encouraging results suggest that our plant could be a good candidate to treat more effectively pathologies related to oxidative stress and inflammation.

Introduction: Traditional medicine has an important place in human history and this since antiquity. Indeed, during Egyptian and Chinese civilization era, many detailed manuscripts, describing the therapeutic effect of plants, were found which suggest that folk medicine is the basis of the actual medicine. Objective: To investigate the phytochemical and pharmacological properties of the n-butanol (n-BuOH) and ethyl acetate (EA) extracts of the aerial part of Centaurea tougourensis. Methods: The phytochemical evaluation was done based on HPLC-DAD approach. The antioxidant activity was determined by DPPH and cupric ion reducing antioxidant capacity (CUPRAC), while the hemostatic effect was performed using plasma recalcification time (PRT) method. The antidiabetic capacity was investigated by alpha-amylase inhibition assay and the photoprotective test was evaluated by the measurement of sun protection factor (SPF). Results: 13 phenolic compounds were identified in both extracts of C. tougourensis. These extracts showed antioxidant, haemostatic, antidiabetic and photoprotective properties with a dose-dependent manner. Amounts of n-BuOH activities were found higher, with a respective IC50 value of 0.72±0.07 μg/ml in DPPH assay, an A0.50 value lower than 3.125 μg/ml in CUPRAC assay besides a shortening rate percentage of coagulation (86.71%) in haemostatic assay, a moderate inhibition effect on alpha amylase activity with an IC50 value of (711.5±0.03 μg/ml) and a maximum sun protection factor of (56.035). These results were mostly found highly significant (p<0.001) when compared to respective standards. Conclusion: This study demonstrated some pharmacological effects of C. tougourensis which suggests that our plant could be a good candidate to treat some illnesses related to oxidative stress, bleeding or skin cancer.