Synthesis, characterization, biological evaluation, and computational study of benzimidazole hybrid thiosemicarbazide derivatives

Abstract The antimicrobial, anti‐tubercular, antimalarial, and antioxidant properties of a series of benzimidazole hybrid thiosemicarbazide derivatives ( 7a – o ) were investigated in vitro. IR , 1 H‐NMR , 13 C‐NMR , and ESI‐MS spectra were used to describe and elucidate the synthesized compounds. The majority of the compounds studied have excellent antibacterial and antioxidant properties. In addition, an in silico investigation was conducted. By calculating ADME‐Tox descriptors, all freshly synthesized molecules were shown to have outstanding pharmacokinetic properties, indicating that these derivatives could be used as a basis for the development of some novel active drugs. A SAR (structure–activity relationship) was also briefly described