Synthesis, antibacterial evaluation, and in silico investigations of novel 3-amino-1,2-dihydroisoquinoline derivatives

The isoquinoline nucleus is the fundamental structure of many natural and synthetic biologically active substances. This scaffold is found in a variety of compounds, including antihypertensive agents, anesthetics, and vasodilators. In the present work, the synthesis and antibacterial activity of novel 3-amino-1,2-dihydroisoquinoline derivatives have been reported. Theoretical calculations were performed to get insights into the molecular geometry and electronic properties of the synthesized compounds. The antibacterial activity of all compounds has been evaluated against five different bacteria strains and found potentially effective antibacterial agents. Among them, compound 3a was found to exhibit MIC value less than 0.25 mg/mL against Staphylococcus aureus, while compound 3b exhibits MIC value less than 0.25 mg/mL for both strains Staphylococcus aureus and Klebsiella pneumonia. The docking study revealed a good affinity toward the DNA gyrase enzyme. Furthermore, in silico ADME calculations revealed that all compounds had favorable pharmacokinetic properties.