Abstract
Background and Objective: Phytotherapy is considered nowadays an important discipline that allowed both the scientific community and pharmaceutical companies to innovate in the drug discovery and development process. In this study, we aimed to evaluate the anti-inflammatory activity of the n-butanol (n-BuOH) and ethyl acetate (EA) extracts of a plant species named C. tougourensis as well as to investigate for the first time the physico-chemical and biological characteristics of some compounds identified in this plant using a bioinformatics approach. Materials and Methods: In this study, the in silico approach was applied to predict the physicochemical characteristics, pharmacokinetics, bioactivity, cytotoxicity but also the possible changes in the expression of some gene using four newly identified compounds. Thus, two compound were tested from the n-BuOH extract named, respectively, Silanediamine, 1,1-dimethyl-N,N'-diphenyl- (compound 1), Methanone, 1,3-dithian-2-ylphenyl-(compound 2) and two compounds from EA extract, named, respectively, 4-Fluoro-1-methyl-5-carboxylic acid, ethyl (ester) (compound 3), propionic acid, 3-iodo-, tetradecyl ester (compound 4). The anti-inflammatory activity of these extracts was also tested using bovine serum albumin (BSA) denaturation approach. Results: The in silico study indicated that the tested compounds may be involved in the regulation of gene expression but may also exert a noticeable cytotoxicity against several tumour cell lines. Furthermore, these compounds could also be considered a potent candidate to treat metabolic disorders linked to diabetes and obesity, but also oxidative stress, immune system dysfunction and skin pathologies. The BSA assay revealed that both extracts have almost the same moderate inhibition effect on protein denaturation. The EC50 values were (335 +/- 0.03 mu g mL(-1)) for n-BuOH and (338 +/- 0.07 mu g mL(-1)) for EA extracts. The difference was considered highly significant (p<0.001) when compared to diclofenac sodium (115.76 +/- 0.19). Conclusion: These preliminary results indicate that the actual biocompounds contained in Centaurea tougourensis could be a good candidate for the elaboration of more effective and natural drugs.