Unveiling the antibacterial efficacy of thiazolo [3,2-a] pyrimidine: Synthesis, molecular docking, and molecular dynamic simulation.

Two series of C-Mannich base derivatives were synthesized and evaluated through the reaction of formaldehyde, two thiazolo-pyrimidine compounds, and various 2°-amines. The chemical structures and inherent properties of the synthesized compounds were authenticated using a variety of spectroscopic techniques. The aseptic bactericidal potential of the compounds was assessed alongside five common bacterial microbes, with Ampicillin employed as the reference drug. Compounds 9b and 9d demonstrated comparable antibacterial activity to ampicillin against Bacillus subtilis and Bacillus megaterium, respectively, at 100 µg/mL. Furthermore, compounds 9f and 10f exhibited noteworthy action against Staphylococcus aureus (MIC: 250 µg/mL). Compounds 10b and 10f displayed excellent efficacy versus Escherichia coli, boasting (MIC: 50 µg/mL). Molecular docking studies elucidated the necessary connections and energies of molecular entities with the E. coli DNA gyrase B enzyme, a pivotal target in bacterial DNA replication. Further thermodynamic stability of the ligand-receptor complex of 10b and 10f were further validated though 200 ns molecular dynamics simulation. The findings highlight the potential of these synthesized derivatives as effective antibacterial agents and provide valuable insights into their mechanism of action.

Exploring New Schiff Bases: Synthesis, Characterization, and Multifaceted Analysis for Biomedical Applications.

The current work aims to generate novel Schiff bases by reacting substituted aldehydes with amine derivatives catalyzed by a natural acid. The developed compounds underwent diverse physicochemical analyses including liquid chromatography-mass spectrometry, Fourier transform infrared spectroscopy, scanning electron microscopy, 1H- and 13C-nuclear magnetic resonance, and X-ray diffraction. Furthermore, differential thermogravimetric, thermogravimetric, and differential thermal analysis techniques were employed in a nitrogen-free environment to determine kinetic parameters. These data were then used in model-free isoconversional methods (e.g., Friedman, Kissinger-Akahira-Sunose, and Flynn-Wall-Ozawa). The Schiff bases were evaluated for their in vitro and in silico α-amylase inhibitory activity. Schiff base-2 displayed the highest inhibition compared with the reference drug acarbose. In comprehensive MTT assay cytotoxicity investigations, both Schiff bases showed strong anticancer capabilities against the human lung cancer cell line (A549). Moreover, this study demonstrated effectiveness of synthetic compounds in screening Caenorhabditis elegans for anti-Alzheimer's and stress resistance properties. The simplicity of its biology allowed precise evaluation of the effect of compounds on neuronal function and stress response. This research enhances drug discovery efforts for Alzheimer's and stress-related disorders, potentially improving patient outcomes.