Molecular Docking Approach to Curcumin Compounds and Its Derivatives as Anticancer Agents: A Literature Review

Authors

  • Rani Putri Luthfiani Bakti Tunas Husada University
  • Nadya Nasywa Saputri Bakti Tunas Husada University
  • Saeful Amin Bakti Tunas Husada University

DOI:

https://doi.org/10.31004/jestm.v6i1.308

Keywords:

Anticancer, Cancer, Curcumin, Derivatives, Molecular Docking

Abstract

Cancer remains a major global health challenge, with increasing incidence and mortality rates. This study aims to regularly review the potential of curcumin and its derivatives as anticancer agents using molecular docking approaches. A Systematic Literature Review (SLR) was conducted, analyzing ten original articles published between 2020 and 2025 from PubMed and Google Scholar. The population encompassed all full-text studies on molecular docking of curcumin and its derivatives against cancer protein targets, with purposive sampling based on inclusion and exclusion criteria. Data were extracted on ligands, protein targets, docking software, validation parameters, and binding energies, then analyzed using narrative synthesis and comparative methods. The results show that curcumin and its derivatives interact with multiple cancer-related proteins, such as EGFR, HER2, CDK2, and androgen receptors, with derivatives exhibiting more stable binding energies (−6 to −9 kcal/mol) than natural curcumin. These findings indicate that curcumin derivatives have higher anticancer activity and overcome bioavailability limitations. The conclusion highlights the need for standardized molecular docking protocols and integration with biological assays to support clinical development of curcumin-based therapies.

References

Ahsan, M. J., Choudhary, K., Ali, A., Azam, F., Almalki, A. H., Santali, E. Y., Bakht, A., & Tahir, A. (2022). Molecular docking studies of curcumin analogues. Journal of Biomolecular Structure and Dynamics, 793, 1–18.

Aman, L. O., Sihaloho, M., & Arfan. (2023). Pencarian inhibitor DYRK2 dari database bahan alam Zinc15: Analisis farmakofor, simulasi docking dan dinamika molekuler. Jurnal Sains Farmasi & Kimia, 6, 100–113. https://doi.org/10.25077/jsfk.10.1.100-113.2023

Amin, S., Amelia, N. P., Ramadhan, T. O., & Putri, S. D. (2025). Pendekatan kimia medisinal dalam optimasi senyawa bioaktif dari bahan alam sebagai kandidat obat antikanker. Jurnal Riset Rumpun Ilmu Kedokteran, 4(1), 51–60. https://doi.org/10.55606/jurrike.v4i1.4430

Amin, S., Meilani, Y., Nabila, T. Z., & Imani, A. D. (2025). Studi in silico senyawa alam sebagai kandidat obat antikanker. Jurnal Sains Farmasi & Kimia, 5, 1079–1085.

Amin, S., Puspatiara, A., Awaliah, F., & Zulvania, W. (2025). Kajian potensi senyawa aktif bahan alam sebagai inhibitor human epidermal growth factor receptor 2 (Her-2) pada kanker payudara: Kajian penambatan molekuler. Jurnal Riset Rumpun Ilmu Kesehatan, 4(1), 338–344. https://doi.org/10.55606/jurrikes.v4i1.4602

Amin, S., & Tsani, G. A. (2025). Tinjauan literatur: Molecular docking fitokimia Indonesia terhadap target terapeutik empat jenis kanker. Journal of Public Health Science, 2(2), 183–190. https://doi.org/10.70248/jophs.v2i2.2191

Cao, W., Yu, P., Cao, Y., Feng, S., & Yin, N. (2025). Synthesis and antitumor evaluation of amino acid conjugates of monocarbonyl curcumin in hepatocellular carcinoma cell. Scientific Reports, 15(1), 8181. https://doi.org/10.1038/s41598-025-93451-1

Deshmukh, A., Kalel, P., Mulani, S., Kundekar, K., Pol, V., Shinde, R., & Shinde, V. (2025). Molecular docking in drug discovery: Insights, challenges and emerging trends. Asian Journal of Advances in Medical Science, 7(1), 81–99. https://doi.org/10.56557/ajoaims/2025/v7i1156

Fatmasari, N., Kurniawan, Y. S., Jumina, J., Anwar, C., Priastomo, Y., Pranowo, H. D., Zulkarnain, A. K., & Sholikhah, E. N. (2022). Synthesis and in vitro assay of hydroxyxanthones as antioxidant and anticancer agents. Scientific Reports, 12(1), 1–8. https://doi.org/10.1038/s41598-022-05573-5

He, Q., Liu, C., Wang, X., Rong, K., Zhu, M., Duan, L., Zheng, P., & Mi, Y. (2023). Exploring the mechanism of curcumin in the treatment of colon cancer based on network pharmacology and molecular docking. Frontiers in Pharmacology, 14, 1102581. https://doi.org/10.3389/fphar.2023.1102581

Kusuma, S. M. W., et al. (2022). An in silico study of the active compounds in Curcuma longa as anticancer agents. Jurnal Teknologi dan Industri Pangan, 33(2), 123–132. https://doi.org/10.22146/jtbb.74905

Li, J., Wang, X., Xue, L., & He, Q. (2024). Exploring the therapeutic mechanism of curcumin in prostate cancer using network pharmacology and molecular docking. Heliyon, 10(12), e33103. https://doi.org/10.1016/j.heliyon.2024.e33103

Moreno-q, G., Herrera-r, A., Yepes, A. F., & Naranjo, T. W. (2022). Curcumin–resveratrol hybrids in colorectal cancer chemoprevention. Journal of Biomolecular Structure and Dynamics, 40(1), 1–12.

Munn, Z., Barker, T. H., Moola, S., Tufanaru, C., Stern, C., McArthur, A., Stephenson, M., & Aromataris, E. (2019). Methodological quality of case series studies: An introduction to the JBI critical appraisal tool. JBI Database of Systematic Reviews and Implementation Reports, 2127–2133. https://doi.org/10.11124/JBISRIR-D-19-00099

Nurlaila, N., Farras, D., Fahira, N., Faiha, N., & Fauzi, M. (2024). Molecular docking pada senyawa tanaman kunyit (Curcuma longa Linn) yang berpotensi sebagai antikanker payudara main protease (Mpro). Jurnal Sains Farmasi & Kimia, 1(2), 1–5.

Page, M. J., McKenzie, J. E., Bossuyt, P. M., Boutron, I., Hoffmann, T. C., Mulrow, C. D., Shamseer, L., Tetzlaff, J. M., Akl, E. A., Brennan, S. E., Chou, R., Glanville, J., Grimshaw, J. M., Hróbjartsson, A., Lalu, M. M., Li, T., Loder, E. W., Mayo-Wilson, E., McDonald, S., ... Moher, D. (2021). The PRISMA 2020 statement: An updated guideline for reporting systematic reviews. PLOS Medicine, 18(3), 1–15. https://doi.org/10.1371/journal.pmed.1003583

Panda, S. S., Tran, Q. L., Rajpurohit, P., Pillai, G. G., Thomas, S. J., Bridges, A. E., Capito, J. E., Thangaraju, M., & Lokeshwar, B. L. (2022). Design, synthesis, and molecular docking studies of curcumin hybrid conjugates as potential therapeutics for breast cancer. Pharmaceuticals, 15(4), 451. https://doi.org/10.3390/ph15040451

Pratama, N. A. L., Meilani, A., & Fakih, T. M. (2021). Studi in silico senyawa turunan kurkuminoid terhadap reseptor androgen sebagai kandidat terapi kanker prostat. Jurnal Sains Farmasi & Kimia, 4(2), 29–38.

Sativa, N. O., Putri, A. O., Natasya, Z., Rislia, R. A., Ulfa, L. U., Karima, M. A., Balqis, S., Saputro, A. H., & Auli, W. N. (2024). Penambatan molekul senyawa aktif Curcuma xanthorrhiza Roxb kandidat anti kanker kolorektal terhadap reseptor lymphocyte-specific protein tyrosine kinase. Jurnal Kimia dan Farmasi Indonesia, 9(2), 115–127. https://doi.org/10.26874/kjif.v9i2.702

Sharifi-Rad, J., El Rayess, Y., Rizk, A. A., Sadaka, C., Zgheib, R., Zam, W., Sestito, S., Rapposelli, S., Neffe-Skocińska, K., Zielińska, D., Salehi, B., Setzer, W. N., Dosoky, N. S., Taheri, Y., El Beyrouthy, M., Martorell, M., Ostrander, E. A., Suleria, H. A. R., Cho, W. C., & Martins, N. (2020). Turmeric and its major compound curcumin on health: Bioactive effects and safety profiles for food, pharmaceutical, biotechnological and medicinal applications. Frontiers in Pharmacology, 11, 1021. https://doi.org/10.3389/fphar.2020.01021

Sung, H., Ferlay, J., Siegel, R. L., Laversanne, M., Soerjomataram, I., Jemal, A., & Bray, F. (2021). Global cancer statistics 2020: GLOBOCAN estimates of incidence and mortality worldwide for 36 cancers in 185 countries. CA: A Cancer Journal for Clinicians, 71(3), 209–249. https://doi.org/10.3322/caac.21660

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Published

2026-03-30

How to Cite

Rani Putri Luthfiani, Nadya Nasywa Saputri, & Saeful Amin. (2026). Molecular Docking Approach to Curcumin Compounds and Its Derivatives as Anticancer Agents: A Literature Review. Journal of Engineering Science and Technology Management (JES-TM), 6(1), 385–391. https://doi.org/10.31004/jestm.v6i1.308

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