New azo-azomethine derivatives: Synthesis, characterization, computational, solvatochromic UV-Vis absorption and antibacterial studies

In this research investigation, new azo-azomethine derivatives (3a-j) were synthesized by a conventional azo coupling process at 0-5 degrees C. Several spectroscopic methods, including FT-IR, NMR, and HRMS, were used to precisely conduct the structure elucidation. To obtain a deeper understanding of the molecular characteristics, computational analysis of molecular geometry, Mulliken atomic charges, and global re-active descriptors was conducted. Molecular electrostatic potential (MEP) and reduced density gradient analysis (RDG) were also examined. Utilizing various solvents, a solvatochromic UV-Vis absorption inves-tigation was conducted. A molecular docking study was used to investigate the binding type and energies of synthesized molecules with bacterial proteins. After testing for antibacterial activity, it was discovered that the compounds had excellent antibacterial activity. (c) 2023 Elsevier B.V. All rights reserved.