Copyright (c) 2026 Niranjan Kaushik, Pallvi Sharma, Manvi Karayat
This work is licensed under a Creative Commons Attribution 4.0 International License.
Synthesis, Characterisation, Molecular Docking and Anti-breast Cancer Activity of Scopoletin Derivatives
Corresponding Author(s) : Niranjan Kaushik
Asian Journal of Chemistry,
Vol. 38 No. 7 (2026): Vol. 38, No 7 (2026)
Abstract
Scopoletin is a promising compound for the treatment of cancer. A series of novel scopoletin-based benzylsulfone derivatives (4a-j) were synthesised and characterised by FT-IR, 1H NMR, mass spectrometry and elemental analysis. Their anticancer potential was investigated through molecular docking against VEGFR2 (PDB ID: 2XIR) and in vitro cytotoxicity studies on MCF-7 and MDA-MB-468 breast cancer cell lines. Docking studies revealed that compound 4h exhibited the strongest binding affinity (-9.2 kcal mol–1), followed by 4g (-8.9 kcal mol–1) and 4j (-8.5 kcal mol–1), exceeding that of the reference inhibitor PF-00337210 (-7.7 kcal mol–1). Cytotoxicity evaluation demonstrated that compound 4h was the most active derivative, with IC50 values of 6.32 and 8.55 µM against MCF-7 and MDA-MB-468 cells, respectively. Compounds 4g and 4j also showed promising activity. The observed correlation between VEGFR2 binding affinity and cytotoxic effects suggests that these scopoletin derivatives may act through VEGFR2 inhibition. Among the synthesised compounds, 4h emerged as a promising lead for further development as a potential anticancer agent.
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References
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H.G. Welch and P.C. Albertsen, J. Natl. Cancer Inst., 101, 1325 (2009); https://doi.org/10.1093/jnci/djp278
J. da Cunha Xavier, H.S. dos Santos, M. Machado Marinho, M. Nunes da Rocha, A.M. Rodrigues Teixeira, H.D.M. Coutinho, E.S. Marinho, Sucheta, N. Kumar and R. Mishra, Lett. Drug Des. Discov., 21, 684 (2024); https://doi.org/10.2174/1570180820666230120145921
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R. Mishra, N. Kumar and N. Sachan, Oncologie, 23, 493 (2021); https://doi.org/10.32604/oncologie.2021.018532
R. Mishra, N. Kumar, I. Mishra and N. Sachan, Mini Rev. Med. Chem., 20, 1944 (2020); https://doi.org/10.2174/1389557520666200715104555
R.K. Mittal, R. Mishra, V. Sharma and I. Mishra, Lett. Org. Chem., 21, 400 (2024); https://doi.org/10.2174/0115701786274678231124101033
R. Mishra, S. Kaushal and I. Mishra, Lett. Drug Des. Discov., 21, 2661 (2024); https://doi.org/10.2174/1570180820666230816090541
P.K. Upadhyay, S. Pathak, R. Mishra, R. Kumar and A. Jain, Lett. Org. Chem., 20, 618 (2023); https://doi.org/10.2174/1570178620666221202100529
R. Mishra, P.K. Sharma, P.K. Verma, I. Tomer, G. Mathur and P.K. Dhakad, J. Heterocycl. Chem., 54, 2103 (2017); https://doi.org/10.1002/jhet.2827
F. Islami, E.M. Ward, H. Sung, K.A. Cronin, F.K.L. Tangka, R.L. Sherman, J. Zhao, R.N. Anderson, S.J. Henley, K.R. Yabroff and A. Jemal, J. Natl. Cancer Inst., 113, 1648 (2021); https://doi.org/10.1093/jnci/djab131
I. Mishra, P. Chandra and N. Sachan, Lett. Drug Des. Discov., 21, 905 (2024); https://doi.org/10.2174/1570180820666230217123456
I. Mishra and N. Sachan, ECS Trans., 107, 17745 (2022); https://doi.org/10.1149/10701.17745ecst
I. Mishra, V. Sharma, N. Kumar, G. Krishna, V.A. Sethi, R. Mittal, P.K. Dhakad and R. Mishra, Med. Chem., 21, 11 (2025); https://doi.org/10.2174/0115734064326879240801043412
G. Molla and M. Bitew, J. Mol. Pathol., 6, 20 (2025); https://doi.org/10.3390/jmp6030020
L. Tabar, M.-F. Yen, B. Vitak, H.-H.T. Chen, R.A. Smith and S.W. Duffy, Lancet, 361, 1405 (2003); https://doi.org/10.1016/S0140-6736(03)13143-1
R.U. Hakim, T. Amin and S.B. Ul Islam, Cancer Control, 32, 10732748251336415 (2025); https://doi.org/10.1177/10732748251336415.
G.J.B. Gnonlonfin, A. Sanni and L. Brimer, Crit. Rev. Plant Sci., 31, 47 (2012); https://doi.org/10.1080/07352689.2011.616039
A. Firmansyah, W. Winingsih and J.D.Y. Manobi, Biointerface Res. Appl. Chem., 11, 12006 (2021).
J.M. Rollinger, A. Hornick, T. Langer, H. Stuppner and H. Prast, J. Med. Chem., 47, 6248 (2004); https://doi.org/10.1021/jm049655r
J.R. Loewenberg, Phytochemistry, 9, 361 (1970); https://doi.org/10.1016/S0031-9422(00)85148-1
M.A. Rahman, M.A. Hannan, R. Dash, M.H. Rahman, R. Islam, M.J. Uddin, A.A.M. Sohag, M.H. Rahman and H. Rhim, Front. Pharmacol., 12, 639628 (2021); https://doi.org/10.3389/fphar.2021.639628
V. Suvarna, M. Murahari, T. Khan, P. Chaubey and P. Sangave, Front. Pharmacol., 8, 916 (2017); https://doi.org/10.3389/fphar.2017.00916
J.H. Jang, J.E. Park and J.S. Han, Eur. J. Pharmacol., 834, 152 (2018); https://doi.org/10.1016/j.ejphar.2018.07.032
N. Danamurthy, G. Renusri, G. Sravani, V. Srivalli and B.P. Manishankar, Int. J. Health Care Biol. Sci., 6, 24 (2025); https://doi.org/10.46795/ijhcbs.v6i3.735
C. Liu, P. Zheng, H. Wang, Y. Wei, C. Wang and S. Hao, Molecules, 28, 530 (2023); https://doi.org/10.3390/molecules28020530
S. Singh, N. Kaushik, A. Paliwal, M.S. Sengar and D. Paliwal, Curr. Drug Discov. Technol., 22, E15701638374546 (2025); https://doi.org/10.2174/0115701638374546250323152450
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Y. Wen, Y. Liao, Y. Tang, H. Zhang, J. Zhang and Z. Liao, Plants, 12, 3050 (2023); https://doi.org/10.3390/plants12173050
R. Ravi and S. Karuthapandi, Beilstein J. Org. Chem., 22, 416 (2026); https://doi.org/10.3762/bjoc.22.29
