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The ongoing COVID-19 pandemic has spurred international efforts to discover effective treatments against SARS-CoV-2. The essential oil (EO) of Algerian Origanum vulgare, which was extracted by steam distillation from aerial portions of the plant, contained a variety of bioactive substances that we were able to identify using a combination of gas chromatography–mass spectrometry and infrared spectroscopy (IR). The objective of this work is to ascertain this oil’s organoleptic and physicochemical characteristics. The drug interactions with important proteins involved in SARS-CoV-2 replication were evaluated using molecular docking studies. Certain compounds exhibited a strong affinity for binding, suggesting that they may have the ability to suppress viral activity. The stability and effectiveness of these interactions were validated by molecular dynamics simulations wherein carvacrol complexes demonstrated enhanced structural stability decreased flexibility compactness and decreased solvent exposure in contrast to other ligands. Both carvacrol and thymol are bioavailable and well absorbed according to ADMET analysis however there is a chance of skin irritation and liver toxicity. Carvacrol in particular showed minimal toxicity risks such as blockage of hERG or AMES low CNS permeability and slight long-term toxicity. These findings imply that Origanum vulgare essential oil might be a valuable natural resource for creating more effective COVID-19 treatments.

Genus Fraxinusspecies has a long history in folk medicine worldwide, being utilized to address a wide array of pharmacological conditions, including anti-cancer, anti-diabetic, rheumatic pain, neuroprotective, immunosuppressive, anti-inflammatory and anti-obesity properties. Given the widespread regional application of Fraxinus for therapeutic purposes, this research, for the first time, explored the in vitro activities of F. hookeri fractions and analyzed their essential oil composition. The oils were analyzed by GC-MS for phytochemical composition. Cytotoxicity against Artemia salina and A-549 and HepG2 cell lines was assessed using the MTT assay. The antioxidant potential was evaluated with the DPPH assay and genotoxicity was tested on H2O2-induced DNA damage in human lymphocytes using the Comet assay. The compounds’ interactions with BCL2 and EGFR were determined using molecular docking. GC-MS analysis identified 12 bioactive phytochemicals, with linoleic acid ethyl ester (34.46%) being the most abundant, followed by 9,12-octadecadienoic acid (17.21%), $n$-Hexadecanoic acid (8.12%), hexadecanoic acid ethyl ester (7.41%). The MTT assay revealed significant growth inhibition of human hepatocellular and lung carcinoma cell lines, with IC50 values for FHNH at 113 ± 2.87 $\mu$g/mL and 120 ± 2.96 $\mu$g/mL. FHCF and FHNH showed high cytotoxicity against brine shrimps, with mortality rates of 80% and 73% at 1000 $\mu$g/mL, respectively. FHME demonstrated the highest DPPH scavenging ability (70.64 ± 3.03%). FHNH showed the highest protective efficacy against H₂O₂-induced DNA damage in lymphocytes, with significantly lower DNA damage (tail-DNA length 3 ± 0.54 $\mu$m) than control. $n$-Hexadecanoic acid and 9,12-Octadecadienoic acid were the best-docked ligands with BCL2 and EGFR. F. hookeri exhibits significant antioxidant, genotoxic and cytotoxic activities, making it a promising candidate for anticancer strategies and pharmacological applications. Its essential oils contain bioactive components valuable for nutraceuticals and biomedical uses.

Myocardial infarction (MI), the most common symptom is chest pain, occurs when blood flow decreases or stops to a part of the heart, causing damage to the heart muscle. Electroacupuncture pretreatment (EP) is a recent observation which has been shown to induce ischemic tolerance like the ischemia preconditioning, suggesting that EP may be a promising preventive strategy for individual susceptibility to MI. This study investigated mechanisms that underlie the effect of EP on MI through the use of gas chromatography-mass spectrometry (GC-MS)-based metabolic profiling. Male Sprague-Dawley rats were randomly divided to receive or not receive three days of EP at PC6 (Neiguan). Then on the fourth day, each group was further divided to undergo mock surgery or MI, induced by ligation of the left anterior descending coronary artery. After 24h, the blood samples and hearts were collected for the follow-up research. The results showed that treatment by EP significantly reduced the levels of CK-MB, cTnT, AST, and MDH in serum and decreased myocardial infarction area. According to GC-MS-based serum metabolic profiling and analysis, a total of 636 characteristic peaks were identified, including 158 known and 478 unknown metabolites. MI caused comprehensive metabolic changes in glycolysis-related metabolites, malate-aspartate shuttle (MAS) metabolites, and purine metabolites with anti-oxidant functions, while EP reversed more than half of the differential metabolic changes, mainly affecting amino acid and energy metabolism, especially the glutamate metabolism and MAS. In a word, our findings suggest that EP exerts its cardioprotective effect on MI by regulating amino acid and energy metabolisms. Meanwhile, GC-MS-based metabolomics provided a powerful way to characterize the metabolic features of MI, with and without EP, and thereby improved our understanding of the effect and mechanisms of EP.

The extraction of linseed oil (LO) was realized by refluxing method. The extracted oil was identified by gas chromatography method coupled with mass spectrometry (GC-MS). In order to contribute to the protection of the environment, one contemplates to try on LO as a green corrosion inhibitor. The corrosion inhibition of LO was studied by weight loss and electrochemical methods. The obtained results showed that the LO is an effective inhibitor of the carbon steel corrosion in 1M HCl solution, the inhibition efficiency increased with concentration to reach 88% at 200ppm. Furthermore, the adsorption of the inhibitor on the surface of metal in 1M HCl solution was found to obey Langmuir’s adsorption isotherm. The influences of temperature were also studied in the range from 298K to 328K. The kinetic and thermodynamic data of activation dissolution process were determined and discussed.

Comprehensive two-dimensional gas chromatography coupled with mass spectrometry (GC$\times$GC-MS) has been used to analyze multiple samples in a metabolomics study. However, due to some uncontrollable experimental conditions, such as the differences in temperature or pressure, matrix effects on samples and stationary phase degradation, there is always a shift of retention times in the two GC columns between samples. In order to correct the retention time shifts in GC$\times$GC-MS, the peak alignment is a crucial data analysis step to recognize the peaks generated by the same metabolite in different samples. Two approaches have been developed for GC$\times$GC-MS data alignment: profile alignment and peak matching alignment. However, these existing alignment methods are all based on a local alignment, resulting that a peak may not be correctly aligned in a dense chromatographic region where many peaks are present in a small region. False alignment will result in false discovery in the downstream statistical analysis. We, therefore, develop a global comparison-based peak alignment method using point matching algorithm (PMA-PA) for both homogeneous and heterogeneous data. The developed algorithm PMA-PA first extracts feature points (peaks) in the chromatography and then searches globally the matching peaks in the consecutive chromatography by adopting the projection of rigid and nonrigid transformation. PMA-PA is further applied to two real experimental data sets, showing that PMA-PA is a promising peak alignment algorithm for both homogenous and heterogeneous data in terms of $F$1 score, although it uses only peak location information.

Medicinal plants have played an important role in treating different diseases. Melia azedarach is a plant with significant medical and biological applications. This research aimed to explore the possible bioactivity of various biological compounds. The gas chromatography-mass spectrometry (GC-MS) analysis of Melia azedarach identified 25 compounds, among which 1-ethyl-3-methyl-2-nitrosobenzene and 2-ethyl-1,3-dimethyl-5-(nitromethyl)benzene were the main phytochemicals present in the crude extract of Melia azedarach. Mycobacterium tuberculosis is a zoonotic pathogen that causes tuberculosis (TB). The hypothetical protein OHO21363.1 of Mycobacterium tuberculosis is characterized using an in silico approach for exploring immunogenicity and virulence. After the homology prediction and characterization, this protein was predicted to be a PEE family protein with virulence and immune response functions. This virulent protein lies in the extracellular region of the cell according to subcellular localization and gene ontology. Due to its virulence factor and disease privilege against the host immune response, it can be used as a potential receptor for drug designing. After the GC-MS analysis, the 28 phytochemicals were retrieved and analyzed. Pharmacophore characterization of 1-ethyl-3-methyl-2-nitrosobenzene and 2-ethyl-1,3-dimethyl-5-(nitromethyl)benzene was performed to get the initial information on phytochemical bonding properties. Chemical absorption, distribution, metabolism, excretion, and toxicity (ADMET) predicted that out of 28 drugs, only 2 could cross the PGP+ through the blood–brain barrier and gastrointestinal tract without violating Lipinski’s rule of 5. Both 1-ethyl-3-methyl-2-nitrosobenzene and 2-ethyl-1,3-dimethyl-5-(nitromethyl) benzene were predicted to have the best docking score against the protein, with –4.9 KJ/Mol and –5.0 KJ/Mol, respectively. Molecular dynamics simulation showed favorable results and provided useful information about the behavior and interactions of the molecules in the dock complex. Immune simulation confirms no immune response on the protein, proving it to be a virulent protein. The phytoconstituents present in Melia azedarach have the potential for multiple pharmacological applications. These findings can be used to design the potential drug candidates against TB. These ligands may be good candidates to fight against the resistant strain of TB compared to the drugs available in the market in the future. More research must be conducted to identify the bioactive compounds that may be used to treat different ailments.

In recent years, many transformer failures occurred. In fact, the main reason was that the DiBenzyl DiSulfide (DBDS) in the transformer oil caused the corrosion of copper wind. In order to solve the problem, the content of corrosive sulfur DiBenzyl DiSulfide (DBDS) in insulating oils was tested by Gas Chromatography-Mass Spectrometer (GC-MS). The quantitative detection methods of DBDS, which use internal standard method, were built by exploring the experimental condition. Experimental results demonstrate that utilization of GC-MS method for measuring contents of DBDS in insulating oil is of good veracity and with recovery of 85.6%∼100.6%. This means good repeatability, relative standard deviation of five times paralleled measuring results of DBDS is within 0.72%.