In-silico investigation of phenolic compounds from leaves of Phillyrea angustifolia L. as a potential inhibitor against the SARS-CoV-2 main protease (Mpro PDB ID:5R83) using a virtual screening method

There is currently a global COVID-19 pandemic caused by the severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and its variants. This highly contagious viral disease continues to pose a major health threat global. The discovery of vaccinations is not enough to prevent their spread and dire consequences. To take advantage of the current drugs and isolated compounds, and immediately qualifying approach is required. The aim of our research is evaluation the potency for natural antiviral compounds against the SARS CoV-2 M^pro. Molecular docking of four phenolic compounds from Phillyrea angustifolia leaves with SARS-CoV-2 M^pro has been conducted. Similarly, the stability of selected ligand–protein interactions has been determined using MD simulations. Moreover, the quantitative structure–activity relationship (QSAR), MMGBSA binding energies, pharmacokinetics, and drug-likeness predictions for selected phenolic have been reported. The selected phenolic compounds (Luteolin-7-O-glucoside, Apigenin-7-O-glucoside, Demethyl-oleuropein, and Oleuropein aglycone) revealed strong binding contacts in the two active pockets of a target protein of SARS-CoV-2 M^pro with the docking scores and highest binding energies with a binding energy of ?8.2 kcal/mol; ?7.8 kcal/mol; ?7.2 kcal/mol and ?7.0 kcal/mol respectively. Both Demethyloleoeuropein and Oleuropein aglycone can interact with residues His41 and Cys145 (catalytic dyad) and other amino acids of the binding pocket of M^pro. According to QSAR, studies on pharmacokinetics and drug-like properties suggested that oleuropein aglycone could be the best inhibitor of SARS-CoV-2 for new drug design and development. Further in vivo, in vitro, and clinical studies are highly needed to examine the potential of these phenolic compounds in the fight against COVID-19.     

Chemical composition of the essential oil of Jacobaea maritima (L.) Pelser & Meijden and Jacobaea maritima subsp. bicolor (Willd.) B. Nord. & Greuter (Asteraceae) collected wild in Croatia and Sicily,respectively

In this study, the chemical compositions of the essential oils from aerial parts (JmA) and radices (JmR) of Jacobaea maritima (L.) Pelser & Meijden, collected in Croatia, and of Jacobaea maritima subsp. bicolor (Willd.) B. Nord. & Greuter, collected in Sicily, were evaluated by using gas chromatography and gas chromatography–mass spectrometry. The main components of the essential oil from J. maritima, both in JmA and JmR, were pentacosane (15.7%), heptacosane (13.1%) and nonacosane (8.1%) whereas the essential oil from J. maritima subsp. bicolor was characterised by the presence of hexadecanoic acid (14.6%), caryophyllene oxide (9.3%) and hexahydrofarnesylacetone (6.5%). The comparison of the essential oil with other studied oils of the genus Jacobaea is discussed.     

Profiling food volatiles by comprehensive two-dimensional ga schromatography coupled with mass spectrometry: Advanced fingerprinting approaches for comparative analysis of the volatile fraction of roasted hazelnuts (Corylus avellana L.) from different origins

This study examined how advanced fingerprinting methods (i.e., non-targeted methods) provide reliable and specific information about groups of samples based on their component distribution on the GC × GC chromatographic plane. The volatile fractions of roasted hazelnuts (Corylus avellana L.) from nine different geographical origins, comparably roasted for desirable flavor and texture, were sampled by headspace-solid phase micro extraction (HS-SPME) and then analyzed by GC × GC-qMS. The resulting patterns were processed by: (a) “chromatographic fingerprinting”, i.e., a pattern recognition procedure based on retention-time criteria, where peaks correspondences were established through a comprehensive peak pattern covering the chromatographic plane; and (b) “comprehensive template matching” with reliable peak matching, where peak correspondences were constrained by retention time and MS fragmentation pattern similarity criteria. Fingerprinting results showed how the discrimination potential of GC × GC can be increased by including in sample comparisons and correlations all the detected components and, in addition, provide reliable results in a comparative analysis by locating compounds with a significant role. Results were completed by a chemical speciation of volatiles and sample profiling was extended to known markers whose distribution can be correlated to sensory properties, geographical origin, or the effect of thermal treatment on different classes of compounds. The comprehensive approach for data interpretation here proposed may be useful to assess product specificity and quality, through measurable parameters strictly and consistently correlated to sensory properties and origin.     

Adding Mealworm (Tenebrio molitor L.) Powder to Wheat Bread: Effects on Physicochemical,Sensory and Microbiological Qualities of the End-Product

Entomophagy, that is, the consumption of insects, is gaining more and more popularity. The research carried out so far on the use of edible insects in the food industry has shown that they are a valuable source of protein, and do not significantly affect the functional and sensory properties of food. Edible insects also contribute to sustainable, environment friendly food production. Taking the above into account, the influence of adding insect powder on the physicochemical properties, sensory characteristics, and microbiological qualities of wheat bread was evaluated. This study aimed to partially replace wheat flour (5, 10, and 15%) in bread with mealworm powder (T. molitor) to produce protein-fortified bread. Bread containing mealworm powder showed similar density and water activity compared to the control wheat bread. The addition of mealworm powder did not negatively affect the properties of bread. The total color difference increased significantly (p < 0.05) with the insect flour share in bread formulation and ranged between 2.27 for M5, 4.00 for M10, and 4.50 for M15. The protein content in bread fortified with 5–15% mealworm powder increased by 15–59% compared to the control bread, whereas fat content increased by 35% to 113%. Results of sensory evaluation revealed that modification of the recipe, depending on the mealworm powder addition level, significantly (p < 0.05) affected bread color, odor, flavor, and overall sensory quality. The research showed that the optimal enrichment level is using 5% mealworm flour in the bread recipe. Moreover, the obtained variants of bread were characterized by good microbiological quality after baking. In bread M10, no yeasts and molds were found during a period of 2 days of storage. The number of yeasts and molds in the other bread variants was relatively low. To conclude, the results confirmed the usefulness of insect powder in making protein-fortified bread of good quality comparable to traditional wheat bread.     

Antibacterial Potential of Bacopa monnieri (L.) Wettst. and Its Bioactive Molecules against Uropathogens—An In Silico Study to Identify Potential Lead Molecule(s) for the Development of New Drugs to Treat Urinary Tract Infections

Urinary tract infections (UTIs) are becoming more common, requiring extensive protection from antimicrobials. The global expansion of multi-drug resistance uropathogens in the past decade emphasizes the necessity of newer antibiotic treatments and prevention strategies for UTIs. Medicinal plants have wide therapeutic applications in both the prevention and management of many ailments. Bacopa monnieri is a medicinal plant that is found in the warmer and wetlands regions of the world. It has been used in Ayurvedic systems for centuries. The present study aimed to investigate the antibacterial potential of the extract of B. monnieri leaves and its bioactive molecules against UTIs that are caused by Klebsiella pneumoniae and Proteus mirabilis. This in vitro experimental study was conducted by an agar well diffusion method to evaluate the antimicrobial effect of 80% methanol, 96% ethanol, and aqueous extracts of B. monnieri leaves on uropathogens. Then, further screening of their phytochemicals was carried out using standard methods. To validate the bioactive molecules and the microbe interactions, AutoDock Vina software was used for molecular docking with the Klebsiella pneumoniae fosfomycin resistance protein (5WEW) and the Zn-dependent receptor-binding domain of Proteus mirabilis MR/P fimbrial adhesin MrpH (6Y4F). Toxicity prediction and drug likeness were predicted using ProTox-II and Molinspiration, respectively. A molecular dynamics (MD) simulation was carried out to study the protein ligand complexes. The methanolic leaves extract of B. monnieri revealed a 22.3 mm ± 0.6 mm to 25.0 mm ± 0.5 mm inhibition zone, while ethanolic extract seemed to produce 19.3 mm ± 0.8 mm to 23.0 mm ± 0.4 mm inhibition zones against K. pneumoniae with the use of increasing concentrations. In the case of P. mirabilis activity, the methanolic extracts showed a 21.0 mm ± 0.8 mm to 24.0 mm ± 0.6 mm zone of inhibition and the ethanol extract produced a 17.0 mm ± 0.9 mm to 23.0 mm ± 0.7 mm inhibition zone with increasing concentrations. Carbohydrates, flavonoids, saponin, phenolic, and terpenoid were common phytoconstituents identified in B. monnieri extracts. Oroxindin showed the best interactions with the binding energies with 5WEW and 6Y4F, −7.5 kcal/mol and −7.4 kcal/mol, respectively. Oroxindin, a bioactive molecule, followed Lipinski’s rule of five and exhibited stability in the MD simulation. The overall results suggest that Oroxindin from B. monnieri can be a potent inhibitor for the effective killing of K. pneumoniae and P. mirabilis. Additionally, its safety has been established, indicating its potential for future drug discovery and development in the treatment for UTIs.