Quantitative Structure Property Relationships of Curcumin Derivatives for its Anticancer Potential by Using Molecular Docking Against PCNA Receptor
Hubungan Kuantitatif Struktur Properti Senyawa Turunan Kurkumin sebagai Antikanker Potensial dengan Metode Penambatan Molekul terhadap Reseptor PCNA
Downloads
Nowadays, cancer therapy has significant negative consequences on the body. Prevention of these adverse effects can be done by developing new drug compounds that targeted the Proliferating Cell Nuclear Antigen (PCNA) receptor. Natural compounds such as curcumin with their multitarget properties have the potential to bind to this receptor. This study tested the curcumin compound and several of its derivatives to bind to the PCNA receptor on cancer cells and then predicted the physicochemical properties that affect the curcumin derivative compounds. The in silico docking used AutoDock Vina, molecular docking was carried out to predict interaction energy (ΔG) of curcumin derivatives against PCNA compared with compound AOH1996. The physicochemical properties that affect ΔG are seen by analyzing the quantitative structure property relationship (QSPR). As a result, the curcumin derivatives Dihydroxytetrahydrocurcumin is predicted to have ΔG = -6.7 kcal / mol, while the native ligand AOH1996 is had ΔG = -7.2 kcal / mol. Molecular docking shows that the interaction energy of curcumin derivatives is not better than the AOH1996. The physicochemical parameters predicted to affect the interaction energy of curcumin compounds in binding to the PCNA receptor are lipid solubility and molecular weight. Applying the physicochemical properties found from the QSPR, further research can be conducted to develop curcumin compounds that are more suitable for the PCNA receptor.
Keywords: Curcumin Derivatives, PCNA receptor, AOH1996, Molecular Docking, QSPR
Da’i, M. and Sutrisna, E. (2021) Kanker: Tinjauan Molekuler dan Kandidat Senyawa Antikanker. Muhammadiyah University Press.
Frimayanti, N., Lukman, A. and Nathania, L. (2021) ‘Studi molecular docking senyawa 1,5-benzothiazepine sebagai inhibitor dengue DEN-2 NS2B/NS3 serine protease’, Chempublish Journal, 6(1), pp. 54–62.
Gu, L., Li, M., Li, C.M., Haratipour, P., Lingeman, R., Jossart, J., Gutova, M., Flores, L., Hyde, C. and Kenjić, N. (2023) ‘Small molecule targeting of transcription-replication conflict for selective chemotherapy’, Cell Chemical Biology.
Gupta, A.P., Khan, S., Manzoor, M.M., Yadav, A.K., Sharma, G., Anand, R. and Gupta, S. (2017) ‘Anticancer curcumin: natural analogues and structure-activity relationship’, Studies in Natural Products Chemistry, 54, pp. 355–401.
Hardjono, S., Siswandono and Diyah, N.W. (2016) Obat Antikanker. Surabaya: Airlangga University Press. Available at: https://books.google.co.id/books?id=g1p2DwAAQBAJ
Ischak, N.I., Musa, W.J.A., Alio, L., La Kilo, A. and Saleh, S.D. (2023) ‘Studi molecular docking dan prediksi ADME senyawa metabolit sekunder tumbuhan obat tradisional Gorontalo terhadap reseptor HER-2 sebagai antikanker payudara’, Jambura Journal of Chemistry, 5(2), pp. 90–103.
Ivanova, L. and Karelson, M. (2022) ‘The impact of software used and the type of target protein on molecular docking accuracy’, Molecules, 27, p. 9041. doi: 10.3390/molecules27249041.
Jude, S. and Gopi, S. (2021) ‘Multitarget approach for natural products in inflammation’, in Inflammation and Natural Products. Amsterdam: Elsevier, pp. 39–67. doi: 10.1016/B978-0-12-819218-4.00004-3.
Jumaidin, J. and Muhajirin, M. (2020) ‘Pengaruh kualitas produk terhadap kepuasan konsumen produk H Group Indonesia di Kota Bima’, Journal of Business and Economics Research (JBE), 1(2), pp. 197–202.
Mardianingrum, R., Bachtiar, K.R., Susanti, S., Nuraisah, A.N.A. and Ruswanto, R. (2021) ‘Studi in silico senyawa 1,4-naphthalenedione-2-ethyl-3-hydroxy sebagai antiinflamasi dan antikanker payudara’, ALCHEMY Jurnal Penelitian Kimia, 17(1), pp. 83–95.
Siswandono, E. (2020) Kimia Medisinal 1 Edisi 2. Surabaya: Airlangga University Press. Available at: https://books.google.co.id/books?id=UKbJDwAAQBAJ
Wibowo, R.A. and Kurniawan, A.A. (2020) ‘Analisis korelasi dalam penentuan arah antar faktor pada pelayanan angkutan umum di Kota Magelang’, Theta Omega: Journal of Electrical Engineering, Computer and Information Technology, 1(2), pp. 45–50.
Widiyana, A.P., Widiandani, T. and Siswodihardjo, S. (2023) ‘Molecular docking and QSPR of 5-O-acetylpinostrobin derivatives that inhibit ERα as breast cancer drug candidates’, Journal of Medicinal and Pharmaceutical Chemistry Research, 5(12), pp. 1194–1203. doi: 10.48309/jmpcr.2023.182473.
Wisnawa, A.D.F. (2022) ‘Potensi kurkumin kombinasi silibinin (Cur-Sil)-loaded nanopartikel magnetik (Fe3O4) termodifikasi [poly (ethyelene caprolactone)-poly (ethyelene glycol)(PCL-PEG)] ko-polimer sebagai inhibitor gen leptin dalam tata laksana kanker paru’, Cermin Dunia Kedokteran, 49(1), pp. 35–42.
Yusuf, M.J., Widiyana, A.P. and Damayanti, D.S. (2022) ‘Studi in silico afinitas senyawa aktif biji kacang merah (Phaseolus vulgaris) terhadap protein Sirtuin-1 (Sirt-1) dan Nuclear Releating Factor-2 (Nrf2) untuk mencegah Alzheimer’, Jurnal Kedokteran Komunitas (Journal of Community Medicine), 10(2).
Copyright (c) 2025 Chiara Nathalie Santoso, Sugiyanto Sugiyanto, Ani Riani Hasana
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
BIKF by Unair is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
1. The journal allows the author to hold the copyright of the article without restrictions.
2. The journal allows the author(s) to retain publishing rights without restrictions
3. The legal formal aspect of journal publication accessibility refers to Creative Commons Attribution Share-Alike (CC BY-SA).
4. The Creative Commons Attribution Share-Alike (CC BY-SA) license allows re-distribution and re-use of a licensed work on the conditions that the creator is appropriately credited and that any derivative work is made available under "the same, similar or a compatible license”. Other than the conditions mentioned above, the editorial board is not responsible for copyright violation.
