Synthesis and in silico Assessment of Heteroaryl Semicarbazones: Towards Understanding Antimicrobial Activities and Safety Profiles

Seven semicarbazone derivatives incorporating either substituted furan or thiophene were synthesized by reacting phenylurea with semicarbazide and various heteroaryl aldehydes. The newly synthesized compounds were characterized using IR, NMR, mass spectrometry and elemental analysis. Additionally, their antibacterial and anti-tubercular activities were also evaluated. In silico tools such as Swiss ADME and Pro Tox II were employed to assess molecular targets, medicinal chemistry properties, as well as toxicity and safety profiles. Compounds 3a-g demonstrated significant antibacterial activity at a 100 µg/mL when compared to the standard ciprofloxacin. Notably, compounds 3c, 3d, 3f and 3g exhibited the highest activity against all bacterial strains. Furthermore, compound 3d demonstrated anti-tubercular activity at all tested concentrations.