Metabolomic profile and computational analysis for the identification of the potential anti-inflammatory mechanisms of action of the traditional medicinal plants Ocimum basilicum and Ocimum tenuiflorum

Ocimum basilicum and Ocimum tenuiflorum are two basil species widely used medicinally as an anti-inflammatory, antimicrobial and cardioprotective agent. This study focuses on the chemical characterization of the majoritarian compounds of both species and their anti-inflammatory potential. Up to 22 compounds such as various types of salvianolic acids, derivatives of rosmaniric acid and flavones were identified in both plants. The identified compounds were very similar between both plants and are consistent with previous finding in other studies in Portugal and Italy. Based on the identified molecules a consensus target prediction was carried out. Among the main predicted target proteins, we found a high representation of the carbonic anhydrase family (CA2, CA7 and CA12) and several key proteins from the arachidonic pathway (LOX5, PLA2, COX1 and COX2). Both pathways are well related to inflammation. The interaction between the compounds and these targets were explored through molecular docking and molecular dynamics simulation. Our results suggest that some molecules present in both plants can induce an anti-inflammatory response through a non-steroidal mechanism of action connected to the carbon dioxide metabolism.