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.

Evaluation of inhibitive corrosion potential of symmetrical hydrazine derivatives containing nitrophenyl moiety in 1M HCl for C38 steel: experimental and theoretical studies.

The exploitation of cost-effective, sustainable, green and efficient compounds is a renewed science and a demanding mission for today's chemists and technologists. In this view, the inhibitive corrosion properties of some hydrazine derivatives named (1E,2E)-bis(1-(2-nitrophenyl)ethylidene)hydrazine (SSBO), (1E,2E)-bis(1-(3-nitrophenyl)ethylidene)hydrazine (SSBM) and (1E,2E)-bis(1-(4-nitrophenyl)ethylidene)hydrazine (SSBP) on the C38 steel corrosion in 1M HCl media has been evaluated by different techniques like electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy. The EIS results showed that SSBM is the greatest inhibitor ( η > 93 %) among the three tested compounds. The SSBM gives considerable inhibition efficiency against corrosion of steel compared to the previous studies. The PDP curves indicated that the studied inhibitors were a mixed-type inhibitor with a predominantly cathodic control. Quantum calculations of some descriptors derived from the density functional theory (DFT), the transition state theory (TST), the quantum theory of atoms in molecules (QTAIM) and molecular dynamics simulation have delivered helpful information regarding electron transfer and mechanism during adsorption of inhibitors on C38 steel surface.