Phytochemical Profiling and Bioactive Potential of Moroccan Pulicaria Mauritanica Essential Oils: In Silico and In Vitro Antibacterial and Antioxidant Assessment

Abstract

A study was conducted to analyze the essential oil of Pulicaria mauritanica (PMEO) and investigate its antibacterial and antioxidant properties using in-vitro and in-silico methods. The essential oil was extracted using the hydrodistillation technique, and its chemical composition was identified via GC/MS analysis. The chemical composition of the oil shows that the major components of PMEO are carvotanacetone (67.92 %) followed by 2,5-dimethoxy-p-cymene (3.62 %), eucalyptol (1.76 %) and tetrahydrocarvone (1.32 %). The antibacterial and antioxidant effects against DPPH free radicals and ferric-reducing power were tested using in-vitro microdilution method. The antibacterial activity showed a strong sensitivity against Bacillus subtilis and Proteus mirabilis with an inhibition zone of (22.33±1.78 mm and 19.3±0.68 mm, respectively; the lowest MIC and MBC values were (MIC=MBC=1.56 mg/mL). However, computational studies were carried out using molecular docking studies. The analysis of the interaction nature between (PMEO) essential oil and tyrosyl-tRNA synthetase from Staphylococcus aureus aids in understanding the antibacterial properties of essential oil molecules and their mechanism of action. The in-silico toxicity and pharmacokinetics results show that 4-candidate molecules have potential antibacterial properties and suggest that PMEO could be a source of natural antioxidants and antibacterial agents.