Nowadays, the physiopathological and molecular mechanisms of multiple diseases have been identified, thus helping scientists to provide a clear answer, especially to those ambiguities related to chronic illnesses. This has been accomplished in part through the contribution of a key discipline known as bioinformatics. In this study, the bioinformatics approach was applied on four compounds identified in Centaurea tougourensis, using two axes of research: an in silico study to predict the molecular characteristics, medicinal chemistry attributes as well as the possible cardiotoxicity and adverse liability profile of these compounds. In this context, four compounds were selected and named, respectively, 2,5-monoformal-l-rhamnitol (compound 1), cholest-7-en-3.beta.,5.alpha.-diol-6.alpha.-benzoate (compound 2), 7,8-epoxylanostan-11-ol, 3-acetoxy- (compound 3), and 1H-pyrrole-2,5-dione, 3-ethyl-4-methyl- (compound 4). The second part looked into molecular docking, which objective was to evaluate the possible binding affinity between these compounds and the serotonin 5-hydroxytryptamine 2A (5-HT2A) receptor. Results indicated that compounds 1 and 4 were respecting Pfizer and giant Glaxo-SmithKline rules, while compounds 2 and 3 exhibited an optimal medicinal chemistry evolution 18 score. The structural and molecular features of almost all tested compounds could be considered optimal, indicating that these phyto-compounds may possess drug-likeness capacity. However, only compounds 1 and 4 could be considered non-cardiotoxic, but with a level of confidence more pronounced for compound 1 (80%). In addition, these four biocompounds could preferentially interact with G protein-coupled receptor, ion channel, transporters, and nuclear receptors. However, the heat map was less pronounced for compound 2. Data also indicated that these four compounds could possibly interact with serotonin 5-HT2A receptor, but in an antagonistic way. This research proved once again that plants could be crucial precursors of pharmaceutical substances, which could be helpful to enrich the international pharmacopoeia.

Phytotherapy as a new emerging discipline is considered nowadays as a reference for the elaboration process of new drugs, due in part to its accessibility, affordability, and efficacy, especially in developing countries. This therapy based on natural resource has a long history and large scale of applications. Indeed, it was used in the past by many civilizations as a quick remedy to heal wounds, treat various inflammatory conditions, including fevers, arthritis but plants are also known for their relaxation property and their ability to reduce stress and anxiety. This explains in part why health care professionals are currently using and recommending it. Phenolic acids as a key class of secondary metabolites are well known for their antioxidant and antiinflammatory capacities. This class of phyto-compounds is currently given a new hope in the treatment of pathologies related to neurodegenerative process such as Huntington’s and Alzheimer’s diseases, also amyotrophic lateral sclerosis and Parkinson’s diseases. This neuroprotective effect has been partially explained by scientists by the ability of phenolic acids to interfere with several signaling pathways to downgrade the process of oxidative stress in neurons and glial cells, considered the two key population of nervous system, that is why investigating in depth the pharmacological properties of phenolic acids is necessary in the actual era to allow the establishment of more effective strategies in the elaboration of neuroprotective drugs to face neurological disorders.