Synthesis, in silico study, and anti-cancer activity of thiosemicarbazone derivatives

Belay Zeleke Sibuh, Piyush Kumar Gupta, Pankaj Taneja, Sonia Khanna*, Paratpar Sarkar, Sanya Pachisia, Abrar Ali Khan, Niraj Kumar Jha, Kamal Dua, Sachin Kumar Singh, Sadanand Pandey, Petr Slama, Kavindra Kumar Kesari, Shubhadeep Roychoudhury

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

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Thiosemicarbazones are known for their biological and pharmacological activities. In this study, we have synthesized and characterized 3-Methoxybenzaldehyde thiosemicarbazone (3-MBTSc) and 4-Nitrobenzaldehyde thiosemicarbazone (4-NBTSc) using IR,1HNMR and13C NMR. The compound’s in vitro anticancer activities against different cell lines were evaluated. Molecular docking, Insilco ADMET, and drug-likeness prediction were also done. The test compounds showed a comparative IC50 and growth inhibition with the standard drug Doxorubicin. The IC50 ranges from 2.82 µg/mL to 14.25 µg/mL in 3-MBTSc and 2.80 µg/mL to 7.59 µg/mL in 4-NBTSc treated cells. The MTT assay result revealed, 3-MBTSc inhibits 50.42 and 50.31 percent of cell growth in B16-F0 and EAC cell lines, respectively. The gene expression showed that tumor suppressor genes such as PTEN and BRCA1 are significantly upregulated in 7.42 and 5.33 folds, and oncogenes, PKC, and RAS are downregulated −7.96 and −7.64 folds, respectively in treated cells. The molecular docking performed on the four targeted proteins (PARP, VEGFR-1, TGF-β1, and BRAFV600E) indicated that both 4-NBTSc and 3-MBTSc potentially bind to TGF-β1 with the best binding energy of −42.34 Kcal/mol and −32.13 Kcal/mol, respectively. In addition, the test compound possesses desirable AD-MET and drug-likeness properties. Overall, both 3-MBTSc and 4-NBTSc have the potential to be multitargeting drug candidates for further study. Moreover, 3-MBTSc showed better activity than 4-NBTSc.

Original languageEnglish
Article number1375
Number of pages19
Issue number10
Publication statusPublished - Oct 2021
MoE publication typeA1 Journal article-refereed


  • 3-Methoxybenzaldehyde thiosemicarbazone
  • 4-Nitrobenzaldehyde thiosemicarbazone
  • B16-F0 melanoma
  • Cancer
  • In silico ADMET
  • MCF-7
  • Molecular docking


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