Thienopyrimidine scaffolds as promising antimicrobial agents: synthesis, biological evaluation, DFT analysis and molecular docking

DNA gyrase B revealed strong and diverse protein-ligand interactions, consistent with the biological findings, and highlighted compound 13 as the most promising candidate due to its favorable Vina score and extensive hydrogen-bonding and hydrophobic contacts. Collectively, the combined synthetic, biological, and computational analyses underscore the potential of thienopyrimidine scaffolds as valuable agents for developing new antimicrobial agents.