The chemical composition, in vitro, and in silico studies of Lavandula mairei essential oil

• DOI: 10.1016/j.sciaf.2024.e02062
• Publication Date: 2024-01-10T08:09:54Z
• Authors: Fatima Ez-zahra O...; Ismail Guenaou; Imane Nait Irahal; Fatima Azzahra La...; Ahmed Errami; Lamiaa Ait Si; Fatima Abdou-Allah; Khadija Ridaoui; Yassine Zouheir; Fouzia Hmimid; Noureddine Bourhim
• Keywords: Enterococcus faecalis; Carvacrol; Thymol

Lavandula mairei is an aromatic, and medicinal plant endemic to Morocco, mainly found in the southeastern region of Kingdom, used traditional medicine for its many benefits. The purpose study was identify chemical composition essential oil using Gas Chromatography - Tandem Mass Spectrometry, evaluate antimicrobial activity against bacterial strains (Staphylococcus aureus, Staphylococcus aureus MRSA, Enterococcus faecalis, Escherichia coli ATCC 25922, coli, Klebsiella pneumoniae 700603), two fungal (Aspergillus niger 10231, Candida albicans 16404) order measure microbial growth inhibition zone diameter, determine minimum inhibitory, bactericidal, fungicidal concentration (MIC, MBC, MFC). Concerning antioxidant activity, six assays (6DPPH, 1ABTS Free Radical Scavenging Assay, Total Antioxidant Capacity, Hydroxyl Radical, Reducing Power, β-Carotene Bleaching Inhibition) were performed potential oil. For silico aspect, molecular docking studies explore interactions some compounds with five targets (i) Dihydropteroate synthase (1AJ0), ii) elongation factor EF-Tu (1OB2), iii) D-alanine ligase (2I80), iv) DNA gyrase (2XCT), v) cytochrome P450 monooxygenase (5V5Z), 2ADMET prediction analysis completed on a compound designated as dehydroabietinol. Carvacrol identified major (36.38 %) by composition, 25922 (MIC = 1.87 mg/mL ± 0.00, MBC 15.00 0.00), faecalis 0.23 5.53 2.77) most sensitive antibacterial treatment, resistant highest observed β-carotene bleaching test (IC50 1.55 0.009 90% inhibition). In study, dehydroabietinol provided relevant evidence docking, this confirmed ADMET analysis. results significant, further experiments will be necessary find out more about biological properties mairei.