Phytochemical Content Analysis of Different Lavandula Officinalis Extracts by LC-ESI-MS/MS and In Silico Molecular Docking Studies

Authors : Yunus Başar, Musa Karadağ

Pages : 12-22

View : 46 | Download : 35

Publication Date : 2024-05-22

Article Type : Research Paper

Abstract :Lavandula officinalis (lavender) is an evergreen, shrub-like, flowering, and perennial plant species that is generally distributed in the Mediterranean region. Lavender is rich in secondary metabolites such as essential oil, tannins, anthocyanins, minerals, saponins, flavonoids, and phenolic acids. Secondary metabolites in plants show many biological activities such as antioxidant, antimutagenic, anticarcinogenic, anti-inflammatory, anticancer, antiproliferative, and antimicrobial. In this study, the lavender plant of aboveground part was extracted with 5 different solvents (hexane, chloroform, ethyl acetate, methanol, and water). The resulting extraction was analyzed for phytochemical content by LC-ESI-MS/MS. According to the analysis results, it was seen that the main component of 5 different extracts was the coumarin compound. The interactions of the coumarin compound, determined as the main component of lavender, which is known to have antibacterial and anticancer activity in the literature, with anticancer (topoisomerase II, alpha) and antibacterial (glucosamine-6-phosphate) enzymes were calculated theoretically by the molecular docking (MolDock) method. As a result, the moldock score (82.55, 60.26) and binding energies (5.9 kcal/mol, 6.2 kcal/mol) from the interactions of the coumarin compound with topoisomerase II, alpha, and glucosamine-6-phosphate enzymes were determined, respectively. Thus, this study may provide insight into in vitro studies on the activity of coumarins against these enzymes.
Keywords : Lavandula officinalis, lavanta, kumarin, antikanser, antibakteriyel, MolDock