In silico study of antibacterial tyrosyl-tRNA synthetase and toxicity of main phytoconstituents from three active essential oils.

The misuse and overuse of antibiotics have resulted in antibiotic resistance. However, there are alternative approaches that could either substitute antibiotics or enhance their effectiveness without harmful side effects. One such approach is the use of terpene-rich essential oils. In this study, we aimed to demonstrate the antibacterial activity of the main components of three plant essential oils, namely Anthemis punctata, Anthemis pedunculata and Daucus crinitus. Specifically, we targeted bacterial tyrosyl-tRNA synthetase, an enzyme that plays a critical role in bacterial protein synthesis. To investigate how the phytocompounds interact with the enzyme's active sites, we employed a molecular docking study using Autodock Software Tools 1.5.7. Our findings revealed that all 28 phytocompounds bound to the enzyme's active sites with binding energies ranging from -6.96 to -4.03 kcal/mol. These results suggest that terpene-rich essential oils could be a potential source of novel antimicrobial agents.Communicated by Ramaswamy H. Sarma.

In Vitro and In Silico Activities of E. radiata and E. cinerea as an Enhancer of Antibacterial, Antioxidant, and Anti-Inflammatory Agents.

Eucalyptus, a therapeutic plant mentioned in the ancient Algerian pharmacopeia, specifically two species belonging to the Myrtaceae family, E. radiata and E. cinerea, were investigated in this study for their antibacterial, antioxidant, and anti-inflammatory properties. The study used aqueous extracts (AE) obtained from these plants, and the extraction yields were found to be different. The in vitro antibacterial activity was evaluated using a disc diffusion assay against three typical bacterial strains. The results showed that the two extracts were effective against all three strains. Both extracts displayed significant antioxidant activity compared to BHT. The anti-inflammatory impact was evaluated using a protein (BSA) inhibition denaturation test. The E. radiata extract was found to inhibit inflammation by 85% at a concentration of 250 µg/mL, significantly higher than the Aspirin. All phytoconstituents present good pharmacokinetic characteristics without toxicity except very slight toxicity of terpineol and cineol and a maximum binding energy of -7.53 kcal/mol for its anti-TyrRS activity in silico. The study suggests that the extracts and their primary phytochemicals could enhance the efficacy of antibiotics, antioxidants, and non-steroidal anti-inflammatory drugs (NSAIDs). As pharmaceutical engineering experts, we believe this research contributes to developing natural-based drugs with potential therapeutic benefits.

Synthesis, characterization, DFT, antioxidant, antibacterial, pharmacokinetics and inhibition of SARS-CoV-2 main protease of some heterocyclic hydrazones.

Three hydrazone derivatives have been synthesized using condensation reaction of 4-hydrazinylbenzoic acid with three aromatic aldehydes namely: thiophene-2-carbaldehyde, thiophene-3-carbaldehyde and 2-furaldehyde in ethanol at 78 °C reflux. The synthesized molecules have been characterized using spectroscopic and physicochemical methods including UV-Vis, IR, 1H NMR, 13C NMR, 15N NMR and melting point determination. Optimized molecular structures, UV-Vis and IR spectra modeling, the reactivity, the stability and some quantum chemical parameters of the synthesized molecules were modeled utilizing density functional theory (DFT). The obtained theoretical results were found in good agreement with the experimental results. On the other hand, the antioxidant and antibacterial activities of the molecules under study were evaluated to better understand the associated mechanisms of action specifically. Also, predicted ADME-T and pharmacokinetic parameters indicated that these compounds showed good oral bioavailability. Finally, molecular docking has been used to predict the inhibitory activity of the studied hydrazone derivatives on the SARS-CoV-2 main protease (Mpro).

Multifunctional hydrogels based on oxidized pectin and gelatin for wound healing improvement.

Gelatin (G) cross-linked with oxidized pectin (OP) was studied as a potential scaffold material for tissue engineering. The effect of oxidation on the chemical properties of pectin was investigated by determining the carbonyl and carboxyl amounts. The OP treatment led to a significant decrease of all values (Mn, Mw, [η] and Rh) determined by size exclusion chromatography (SEC) coupled on line with multiangle light scattering and viscometer detectors. Cross-linking parameters were elucidated by FTIR and TNBS assay. In general, the degree of crosslinking increased with the oxidation of pectin. It was found that the presence of the crosslinking agents caused a reduction in swelling and in the gelatin release which was determined by the BCA kit assay. From the hemolysis test, the membrane of red blood cells was not disrupted by the contact of films and the rate of release of hemoglobin was lower than 5%. The coagulation properties were evaluated by the dynamic blood clotting test. The G/OP hydrogels manifested a good activity of wound healing in the albino rats' model. Moreover, the films did not produce any unwilling symptoms. So, it was concluded that studied films have the potentiality to be used as wound healing biomaterials.

Physicochemical properties and biological activities of novel blend films using oxidized pectin/chitosan.

Pectin has been widely used in a variety of biomedical applications. In this study, it was modified with sodium periodate as an oxidant and characterized by physicochemical methods Periodate oxidation increased the contents of dialdehyde units and carboxyl groups in pectin, and a decrease in pectin viscosity was measured. The oxidization reaction led to a significant decrease in all values of molecular weight and size (Mn, Mw, [η] and Rh) as determined by size exclusion chromatography (SEC), which allowed the selection of the oxidized pectin to be added to chitosan. Chitosan-based films were characterized by infra-red spectroscopy (FTIR), X-ray diffractometry (XRD), and differential scanning calorimetry (DSC) measurements. Thermal behaviour studies demonstrated that interactions existed between chitosan and oxidized pectin. The haemolysis percentages of films were found to be less than 5%, which indicated their good blood compatibility. Finally, the antibacterial activity was clearly improved. Cross-linking reactions between pectin and chitosan through ionic bonds and amide bonds and between chitosan and oxidized pectin through Schiff base formation were evidenced, which opens the way to extend applications of these polysaccharides; notably, the biocompatibility and biodegradability of these new networks is convenient for pharmaceutical, biomedical or cosmetic applications.