In silico Investigation and BSA Denaturation Inhibitory Activity of Ethyl Acetate and N-butanol Extracts of Centaurea tougourensis Boiss. and Reut.

Mohamed Sabri Bensaad, Saliha Dassamiour, Leila Hambaba, Mohamed Akram Melakhessou, Rokayya Sami, Amina A. M. Al-Mushhin, Nada Benajiba and Luluah M. Al Masoudi

Background and Objectives: 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 physicochemical and biological properties of some compounds identified in this plant using a bioinformatics approach. Materials and Methods: In this study, the in silico approach was performed to predict the physicochemical properties, ADMET profile, pharmacological capacities, cytotoxicity 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, 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 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 tumour cell lines. In addition, these compounds could also be effective in the treatment of 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 μg mL^–1) for n-BuOH and (338±0.07 μg 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.

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