Bioactive Profiling, Antibacterial Efficacy and Computational Modelling of Myrtus Communis Essential Oil (Morocco).

In the context of investigations into molecules of natural origin with biological activities. This study focuses on the development of Myrtus communis L., a medicinal plant found in the mountains of Morocco. The first, an analysis carried out on leaves using the inductively coupled plasma spectrometry technique, showed the almost total absence of heavy metals. Furthermore, we aim to identify the chemical composition of its essential oils by gas chromatography-mass spectrometry (GC/MS) analysis and assess its antibacterial efficacy in vitro and in silico. The average yield of essential oils was 0.9 %±0.06, and GC/MS analysis identified 35 constituents, with myrcene (27,38 %), limonene (16,51 %), α-pinene (7,32 %) being the major compounds. Remarkably, the essential oils displayed considerable antibacterial activity against various tested bacteria, including Escherichia coli (0.7 µL/mL), Escherichia pseudocoloides (2.8 µl/ml), Escherichia vekanda (2.8 µl/ml). Molecular docking has contributed to our understanding of the mechanism of antibacterial action of the main compounds in this essential oil.

Identification of Essential Oils Morrocan Pulicaria Mauritanica Phytochemical Compounds, In-Silico and In Vitro Investigation of Antibacterial and Antioxidant Activity.

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 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 the 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 study 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 drugs and suggests that PMEO could be a source of natural antioxidants and antibacterial agents.