De la tradition à la modélisation : étude ethnopharmacologique et prédiction in silico des propriétés de la leonurine, composé actif de Leonurus cardiaca

Abstract

Leonurus cardiaca L., commonly known as “motherwort,” is a medicinal plant from the Lamiaceae family, known for its beneficial effects on the cardiovascular system and gynecological disorders. An ethnopharmacological study was conducted to document the traditional uses of L. cardiaca, along with its preparation methods and common therapeutic indications. The study was carried out in six wilayas in Algeria, as well as in Canada and France. Results indicate that infusion (39.1%) is the most frequently used preparation method. The main therapeutic indications include hypertension (31.3%) and cardiovascular diseases (31.3%). Additionally, the most frequently used parts of the plant are the leaves, accounting for 76.9% of the total usage. Finally, the distribution of users showed a slight predominance of females (55.8%) over males (44.2%), possibly reflecting its use for gynecological purposes. These field data were compared with the results of in silico analyses. The objective of this study was to evaluate the pharmacological potential of leonurine, the main active compound of the plant, by combining bibliographic information with in silico analyses. The bioinformatics approach enabled the study of pharmacokinetic and pharmacodynamic properties using tools such as SwissADME, pkCSM, and SwissTargetPrediction. The results showed that leonurine exhibits favorable physicochemical properties and good oral bioavailability as a drug. Moreover, it does not easily cross the blood-brain barrier and does not show significant hepatotoxicity or mutagenicity. Molecular target analysis indicated a particular affinity for enzymes and membrane transporters involved in vascular regulation, cellular signaling, and metabolism. These results confirm the previously reported hypotensive, antioxidant, and neuroprotective properties of leonurine and suggest a promising therapeutic potential of L. cardiaca in the prevention or treatment of cardiovascular diseases, oxidative stress, and hormonal disorders.