Chemical profiling, antioxidant, enzyme inhibitory and in silico modeling of Rosmarinus officinalis L. and Artemisia herba alba Asso. essential oils from Algeria
Amina Benabdallah, Betina Soumeya, Salim Bouchentouf, Mahieddine Boumendjel, Sakina Bechkri, Chawki Bensouıcı, Francesca Nicolì, Marzia Vergine, Carmine Negro, Luigi De Bellis
Abstract
In the current study, the chemical composition, antioxidant, α-glucosidase, α-amylase and cholinesterase inhibitory activities of wormwood and rosemary essential oils were investigated. In order to explain the interaction of chemical constituents with the enzymes, molecular docking tools were used. GC/MS analyses revealed that the main compounds of rosemary oil were eucalyptol (37.97%), followed by camphor (11.84%). Whereas β-copaene (16.22%), limonene (14.56%), eucalyptol (14.49%) and camphor (13.74%) represent the main compounds of wormwood oil. Moreover, antioxidant abilities assessed by DPPH radical scavenging, β-carotene bleaching inhibitory and ion chelating test showed that rosemary oil was more efficient than wormwood. Furthermore, rosemary oil exhibited even better results against cholinesterase inhibitory. However, wormwood oil was more effective for antidiabetic inhibitory enzymes. The theoretical verification by molecular modeling revealed that linalool, terpinen-4-ol, eugenol methyl ether and τ-cadinol have the best binding affinity with studied enzymes. In conclusion, docking verification has shown a good affinity of some chemical compounds from rosemary more than wormwood with studied enzymes explaining the assessed biological activities. Rosemary and wormwood exhibited interesting biological activities that explain the traditional uses of these plants that could be further explored for food and pharmaceutical industries.