Efficient structure elucidation and investigation on the antibacterial activity of Carbamide-Butanedioic Acid: DFT perspectives.

In the quest to combat rising antimicrobial resistance, this study explores the synthesis, characterization, and pharmacological potential of carbamide compounds combined with Butanedioic acid. Leveraging both experimental and computational methodologies, we synthesized Carbamide-Butanedioic Acid (CBA) crystals through a controlled evaporation process. Characterization was conducted using techniques such as FT-IR, UV-visible spectroscopy, powder X-ray diffraction (PXRD), and scanning electron microscopy (SEM). These methods elucidated the crystal structure, molecular interactions, and physicochemical properties of the synthesized compounds. Computational studies, employing Density Functional Theory (DFT) and other quantum chemical calculations, provided insights into the molecular geometry, vibrational spectra, and electronic properties, including the identification of reactive sites and intermolecular interactions. The antibacterial efficacy of the synthesized compounds was assessed using the agar well diffusion method, revealing promising inhibitory effects against bacterial pathogens. This study highlights CBA compounds as promising next-generation antibacterial agents, providing a new approach to tackle antimicrobial resistance.