Synthesis, Characterization, Anticancer, Antioxidant, and In Silico Evaluation of Semicarbazides and Thiosemicarbazides.

This study aims to synthesize semicarbazides and thiosemicarbazides and evaluate them for their biological potential. In the current study, the hydrazide was used as a precursor for the synthesis of semicarbazides (-) and thiosemicarbazides (-). The synthesized compounds were evaluated for their anticancer activity against neuroblastoma cells (IMR-32), malignant glioma cells (U87), and fibroblasts (NIH3T3) and antioxidant potential. Nitro-substituted semicarbazides and showed remarkable anticancer effects against the U87 cell line, with IC values of 12.6 and 13.7 μg/mL, respectively. Nevertheless, among thiosemicarbazides, and showed notable IC values of 13.0 and 14.6 μg/mL, respectively, against U87 cells. In the antioxidant assay, and showed significant % scavenging with IC values of 4.5 and 7.2 μg/mL, respectively, while and showed IC values of 5.6 and 7.0 μg/mL, respectively. Docking studies revealed that , , and showed significant binding with the ATP-dependent enzyme topoisomerase II (IZXN) target, with binding energies of -8.1, -7.9, and -7.3 kcal/mol, respectively. ADME analysis indicated that these compounds possess substantial GIT absorption and moderate BBB penetration. These findings showed that synthesized compounds can be used as drug leads based on their anticancer, antioxidant, and in silico properties.