Design and antiproliferative and antioxidant activities of furan-based thiosemicarbazides and 1,2,4-triazoles: their structure-activity relationship and SwissADME predictions.

Due to the limited number of drugs in current clinical use, the diverse biological applications of furan have encouraged the preparation of a wide variety of thiosemicarbazide and triazole derivatives for the purpose of developing new drug agents. This study aimed to investigate the antiproliferative and antioxidant activities of thiosemicarbazides (1–12) and 1,2,4-triazoles (13–24). Out of the synthesized target compounds, 3, 4, 6, 7, 8, 9, 10, 11, 12, 15, 16, 18, 19, 20, 21, 22, 23, and 24 are novel while the synthesis of the remaining compounds is present in the literature. Compound 15 (IC₅₀: 8.81 ± 0.28 µM) showed the highest antiproliferative activity against the cervical (HeLa) cancer cell line among the compounds. In the lipid peroxidation inhibitory activity, thiosemicarbazide derivatives 3, 10, and 9 showed highest activity with IC₅₀ of 21.80 ± 0.69, 26.49 ± 0.61, and 29.07 ± 0.52 µM, respectively, while triazole derivatives 15, 18, 19, 20, 21, and 22 exhibited the highest activity. Moreover, physicochemical properties, pharmacokinetic properties, and drug-likeness of all synthesized products were calculated using SwissADME. In addition, the effect of the structure–activity relationships of the 1,2,4-triazole derivatives (13–24) on the results of antiproliferative and antioxidant activity assays was evaluated. [ABSTRACT FROM AUTHOR]