Penentuan Aktivitas dan Potensi Senyawa Kalkon Daun Jambu Air (Eugenia aquea Burm f) Terhadap Sel T47D Kanker Payudara Secara In Silico
DOI:
https://doi.org/10.37277/sfj.v18i1.2196Kata Kunci:
ADMET, Daun Jambu Air, Kalkon, Kanker Payudara, Molecular DockingAbstrak
Kanker payudara merupakan tumor ganas yang disebabkan oleh ekspresi berlebihan dari salah satu atau ketiga protein estrogen (ER) dan progesteron (PR) dan Human Epidermal Growth Factor Receptor (HER2). Pengobatan kanker payudara saat ini umumnya menggunakan kemoterapi, radioterapi, terapi hormon dan pembedahan. Meningkatnya kebutuhan obat baru dengan selektivitas tinggi, toksisitas rendah, dan stabilitas metabolisme yang baik terhadap kanker payudara, membuat banyak peneliti mengeksplorasi kekayaan alam Indonesia untuk mendapatkan obat yang memiliki aktivitas antikanker. Kalkon merupakan metabolit sekunder golongan flavonoid yang memiliki aktivitas farmakologis sebagai antikanker. Terdapat empat senyawa kalkon dalam daun jambu air (Eugenia aquea Burm f) yang telah memenuhi syarat uji kemiripan obat. Penelitian in silico merupakan langkah awal dalam perancangan penemuan obat baru karena relatif lebih cepat dan mampu menangani ribuan senyawa. Tujuan penelitian ini untuk menentukan aktivitas dan potensi senyawa kalkon daun jambu air (Eugenia aquea Burm f) dalam menghambat protein target sel T47D kanker payudara secara in silico dan prediksi ADMET nya. Metode penelitian berbasis in silico, dengan teknik molecular docking menggunakan aplikasi YASARA View, Marvinsketch, PubChem, PLANTS, dan Discovery Studio 2021. Hasil analisis molecular docking terhadap protein target yaitu, senyawa Myrigalon-b berpotensi dalam menghambat protein HER2, Myrigalon-g berpotensi menghambat ERα, dan phloretin berpotensi menghambat ERβ. Hasil prediksi ADMET senyawa Myrigalon-g dan phloretin memiliki nilai paling baik.
Referensi
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Arifin, I., Sabandar, H. W. P., & Purnomo, H. (2023). Molecular docking senyawa jambu biji (Psidium guajava L.) terhadap reseptor estrogen alfa sebagai model kandidat antikanker payudara. Jurnal Ilmu Farmasi Dan Farmasi Klinik, 1(1), 19-27. https://doi.org/10.31942/jiffk.v0i1.9379
Azzam, K. AL. (2023). SwissADME and pkCSM Webservers predictors: an integrated online platform for accurate and comprehensive predictions for in silico ADMET properties of artemisinin and its derivatives. Complex Use of Mineral Resources, 325(2), 14–21. https://doi.org/10.31643/2023/6445.13
Bustos, L., Echiburú-Chau, C., Castro-Alvarez, A., Bradshaw, B., Simirgiotis, M. J., Mellado, M., Parra, C., & Cuellar, M. (2022). Cytotoxic effects on breast cancer cell lines of chalcones derived from a natural precursor and their molecular docking analysis. Molecules, 27(14), 1–10. https://doi.org/10.3390/molecules27144387
Cole, J. C., Murray, C. W., Nissink, J. W. M., Taylor, R. D., & Taylor, R. (2005). Comparing protein-ligand docking programs is difficult. Proteins: Structure, Function and Genetics, 60(3), 325–332. https://doi.org/10.1002/prot.20497
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Fauziah, A., Fatharani, A., Nurawaliah, C. M., Rivianto, F. A., Sakina, I. V., Rahmawati, M., & Nurfadhila, L. (2023). Molecular docking senyawa yang berpotensi sebagai antikanker payudara: literature review. Journal of Pharmaceutical and Sciences, 6(2), 416–427. https://doi.org/10.36490/journal-jps.com.v6i2.34
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Johan, A., Atjaya, S. P., & Kurniawan, J. (2024). Sejarah dan Kemajuan dalam Imunoterapi Kanker Memahami Karakteristik Sel Imun yang Menyusup ke Tumor dan Implikasi Terapeutiknya. Journal of Genetic and Optimal Immunology, 1(1), 1–7.
Karim, B. K., Tsamarah, D. F., Zahira, A., Rosandi, N. F., Swarga, K. F., Aulifa, D. L., Elaine, A. A., & Sitinjak, B. D. P. (2023). In-silico study of active compounds in guava leaves (Psidium guajava L.) as candidates for breast anticancer drugs. Indonesian Journal of Biological Pharmacy, 3(3), 194–209.
Korb, O., Stützle, T., & Exner, T. E. (2006). PLANTS: Application of ant colony optimization to structure-based drug design. Lecture Notes in Computer Science, 4150, 247–258. https://doi.org/10.1007/11839088_22
Liambo, I. S., Frisitiohady, A., & Malaka, M. H. (2022). Payudara review: pathophysiology, epidemiology, and cell line of breast cancer. Jurnal Farmasi, Sains, dan Kesehatan, 8(1), 17–22. https://doi.org/10.33772/pharmauho.v8i
Mirza, D.M., Ma’arif, B., Purbosari, I., Hardjono, S., & Agil, M. (2021). Prediksi aktivitas fitoestrogenik senyawa golongan flavonoid terhadap receptor estrogen α (ER-α) dengan pendekatan In Silico. Jurnal Sains Kesehatan , 3(4), 508–515.
Ningrat, A.W.S., (2022). Docking molekuler senyawa brazilein herba Caesalpina Sappanis lignum pada Mycobacterium Tuberculosis inha sebagai antituberkulosis. Inhealth : Indonesian Health Journal, 1(1), 29–34. https://doi.org/10.56314/inhealth.v1i1.19
Pannindriya, P., Safithri, M., & Tarman, K. (2021). Analisis in silico senyawa aktif Sprirulina platensis sebagai inhibitor tirosinase. Jurnal Pengolahan Hasil Perikanan Indonesia, 24(1), 70–77. https://doi.org/10.17844/jphpi.v24i1.33122
Pires, D. E. V., Blundell, T. L., & Ascher, D. B. (2015). pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. Journal of Medicinal Chemistry, 58(9), 4066–4072. https://doi.org/10.1021/acs.jmedchem.5b00104
Pratama, M. R. F. (2016). Studi docking molekular senyawa turunan kuinolin terhadap reseptor estrogen-α. Jurnal Surya Medika, 2(1), 1–7. www.rscb.org.
Pratama, M. R. F., Poerwono, H., & Siswandono, S. (2019). Design and molecular docking of novel 5-O-Benzoylpinostrobin derivatives as anti-breast cancer. Thai Journal of Pharmaceutical Sciences, 43(4), 201–212.
Rajagopal, K., Kalusalingam, A., Bharathidasan, A. R., Sivaprakash, A., Shanmugam, K., Sundaramoorthy, M., & Byran, G. (2023). In silico drug design of anti-breast cancer agents. Molecules, 28(10), 1-27. https://doi.org/10.3390/molecules28104175
Riyaldi, M. R., Fatiya, N. U., Dipadharma, R. H. F., Kusnadi, I. F., Hidayat, S., Suhandi, C., & Muchtaridi. (2022). Studi in-silico senyawa pada ekstrak bawang putih (Allium Sativum L.) sebagai inhibitor neuraminidase pada influenza. Farmaka, 20(3), 1–11. http://www.swissadme.ch/index.php
Subeki, & Muhartono. (2015). Senyawa brusein-a dari buah makasar (Brucea javanica (L.) Merr.) sebagai antiproliferasi terhadap sel kanker payudara T47D. Majalah Kedokteran Bandung, 47(1), 22–28. https://doi.org/10.15395/mkb.v47n1.394
Suhud, F., Tjahjono, D. H., Yuniarta, T. A., Putra, G. S., & Setiawan, J. (2019). Molecular docking, drug-likeness, and ADMET study of 1-benzyl-3-benzoylurea and its analogs against VEGFR-2. IOP Conference Series: Earth and Environmental Science, 293(1). https://doi.org/10.1088/1755-1315/293/1/012018
Yeni, Y., & Rachmania, R. A. (2022). The prediction of pharmacokinetic properties of compounds in Hemigraphis alternata (Burm.F.) T. Ander leaves using pkCSM. Indonesian Journal of Chemistry, 22(4), 1081–1089. https://doi.org/10.22146/ijc.73117
Yu, S., Kim, T., Yoo, K. H., & Kang, K. (2017). The T47D cell line is an ideal experimental model to elucidate the progesterone-specific effects of a luminal A subtype of breast cancer. Biochemical and Biophysical Research Communications, 486(3), 752–758. https://doi.org/10.1016/j.bbrc.2017.03.114
Zhong, H. (2017). ADMET properties: Overview and current topics. In Drug Design: Principles and Applications (Issue June 2017, pp. 113–133). https://doi.org/10.1007/978-981-10-5187-6
Anggrawati, P. S. & Ramadhania, Z. M. (2018). Review Artikel: Kandungan senyawa kimia dan bioaktivitas dari jambu air (Syzygium aqueum Burn. f. Alston). Farmaka, 14(2), 331–334.
Arifin, I., Sabandar, H. W. P., & Purnomo, H. (2023). Molecular docking senyawa jambu biji (Psidium guajava L.) terhadap reseptor estrogen alfa sebagai model kandidat antikanker payudara. Jurnal Ilmu Farmasi Dan Farmasi Klinik, 1(1), 19-27. https://doi.org/10.31942/jiffk.v0i1.9379
Azzam, K. AL. (2023). SwissADME and pkCSM Webservers predictors: an integrated online platform for accurate and comprehensive predictions for in silico ADMET properties of artemisinin and its derivatives. Complex Use of Mineral Resources, 325(2), 14–21. https://doi.org/10.31643/2023/6445.13
Bustos, L., Echiburú-Chau, C., Castro-Alvarez, A., Bradshaw, B., Simirgiotis, M. J., Mellado, M., Parra, C., & Cuellar, M. (2022). Cytotoxic effects on breast cancer cell lines of chalcones derived from a natural precursor and their molecular docking analysis. Molecules, 27(14), 1–10. https://doi.org/10.3390/molecules27144387
Cole, J. C., Murray, C. W., Nissink, J. W. M., Taylor, R. D., & Taylor, R. (2005). Comparing protein-ligand docking programs is difficult. Proteins: Structure, Function and Genetics, 60(3), 325–332. https://doi.org/10.1002/prot.20497
Erhirhie, E. O., Ihekwereme, C. P., & Ilodigwe, E. E. (2018). Advances in acute toxicity testing: Strengths, weaknesses and regulatory acceptance. Interdisciplinary Toxicology, 11(1), 5–12. https://doi.org/10.2478/intox-2018-0001
Fauziah, A., Fatharani, A., Nurawaliah, C. M., Rivianto, F. A., Sakina, I. V., Rahmawati, M., & Nurfadhila, L. (2023). Molecular docking senyawa yang berpotensi sebagai antikanker payudara: literature review. Journal of Pharmaceutical and Sciences, 6(2), 416–427. https://doi.org/10.36490/journal-jps.com.v6i2.34
Gote, V., Nookala, A. R., Bolla, P. K., & Pal, D. (2021). Drug resistance in metastatic breast cancer: tumor targeted nanomedicine to the rescue. International Journal of Molecular Sciences, 22(9). https://doi.org/10.3390/ijms22094673
Johan, A., Atjaya, S. P., & Kurniawan, J. (2024). Sejarah dan Kemajuan dalam Imunoterapi Kanker Memahami Karakteristik Sel Imun yang Menyusup ke Tumor dan Implikasi Terapeutiknya. Journal of Genetic and Optimal Immunology, 1(1), 1–7.
Karim, B. K., Tsamarah, D. F., Zahira, A., Rosandi, N. F., Swarga, K. F., Aulifa, D. L., Elaine, A. A., & Sitinjak, B. D. P. (2023). In-silico study of active compounds in guava leaves (Psidium guajava L.) as candidates for breast anticancer drugs. Indonesian Journal of Biological Pharmacy, 3(3), 194–209.
Korb, O., Stützle, T., & Exner, T. E. (2006). PLANTS: Application of ant colony optimization to structure-based drug design. Lecture Notes in Computer Science, 4150, 247–258. https://doi.org/10.1007/11839088_22
Liambo, I. S., Frisitiohady, A., & Malaka, M. H. (2022). Payudara review: pathophysiology, epidemiology, and cell line of breast cancer. Jurnal Farmasi, Sains, dan Kesehatan, 8(1), 17–22. https://doi.org/10.33772/pharmauho.v8i
Mirza, D.M., Ma’arif, B., Purbosari, I., Hardjono, S., & Agil, M. (2021). Prediksi aktivitas fitoestrogenik senyawa golongan flavonoid terhadap receptor estrogen α (ER-α) dengan pendekatan In Silico. Jurnal Sains Kesehatan , 3(4), 508–515.
Ningrat, A.W.S., (2022). Docking molekuler senyawa brazilein herba Caesalpina Sappanis lignum pada Mycobacterium Tuberculosis inha sebagai antituberkulosis. Inhealth : Indonesian Health Journal, 1(1), 29–34. https://doi.org/10.56314/inhealth.v1i1.19
Pannindriya, P., Safithri, M., & Tarman, K. (2021). Analisis in silico senyawa aktif Sprirulina platensis sebagai inhibitor tirosinase. Jurnal Pengolahan Hasil Perikanan Indonesia, 24(1), 70–77. https://doi.org/10.17844/jphpi.v24i1.33122
Pires, D. E. V., Blundell, T. L., & Ascher, D. B. (2015). pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. Journal of Medicinal Chemistry, 58(9), 4066–4072. https://doi.org/10.1021/acs.jmedchem.5b00104
Pratama, M. R. F. (2016). Studi docking molekular senyawa turunan kuinolin terhadap reseptor estrogen-α. Jurnal Surya Medika, 2(1), 1–7. www.rscb.org.
Pratama, M. R. F., Poerwono, H., & Siswandono, S. (2019). Design and molecular docking of novel 5-O-Benzoylpinostrobin derivatives as anti-breast cancer. Thai Journal of Pharmaceutical Sciences, 43(4), 201–212.
Rajagopal, K., Kalusalingam, A., Bharathidasan, A. R., Sivaprakash, A., Shanmugam, K., Sundaramoorthy, M., & Byran, G. (2023). In silico drug design of anti-breast cancer agents. Molecules, 28(10), 1-27. https://doi.org/10.3390/molecules28104175
Riyaldi, M. R., Fatiya, N. U., Dipadharma, R. H. F., Kusnadi, I. F., Hidayat, S., Suhandi, C., & Muchtaridi. (2022). Studi in-silico senyawa pada ekstrak bawang putih (Allium Sativum L.) sebagai inhibitor neuraminidase pada influenza. Farmaka, 20(3), 1–11. http://www.swissadme.ch/index.php
Subeki, & Muhartono. (2015). Senyawa brusein-a dari buah makasar (Brucea javanica (L.) Merr.) sebagai antiproliferasi terhadap sel kanker payudara T47D. Majalah Kedokteran Bandung, 47(1), 22–28. https://doi.org/10.15395/mkb.v47n1.394
Suhud, F., Tjahjono, D. H., Yuniarta, T. A., Putra, G. S., & Setiawan, J. (2019). Molecular docking, drug-likeness, and ADMET study of 1-benzyl-3-benzoylurea and its analogs against VEGFR-2. IOP Conference Series: Earth and Environmental Science, 293(1). https://doi.org/10.1088/1755-1315/293/1/012018
Yeni, Y., & Rachmania, R. A. (2022). The prediction of pharmacokinetic properties of compounds in Hemigraphis alternata (Burm.F.) T. Ander leaves using pkCSM. Indonesian Journal of Chemistry, 22(4), 1081–1089. https://doi.org/10.22146/ijc.73117
Yu, S., Kim, T., Yoo, K. H., & Kang, K. (2017). The T47D cell line is an ideal experimental model to elucidate the progesterone-specific effects of a luminal A subtype of breast cancer. Biochemical and Biophysical Research Communications, 486(3), 752–758. https://doi.org/10.1016/j.bbrc.2017.03.114
Zhong, H. (2017). ADMET properties: Overview and current topics. In Drug Design: Principles and Applications (Issue June 2017, pp. 113–133). https://doi.org/10.1007/978-981-10-5187-6
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2025-02-28
Cara Mengutip
Setyaningsih, E. P., Dari, R. W., & Manalu, R. T. (2025). Penentuan Aktivitas dan Potensi Senyawa Kalkon Daun Jambu Air (Eugenia aquea Burm f) Terhadap Sel T47D Kanker Payudara Secara In Silico. SAINSTECH FARMA, 18(1), 1–9. https://doi.org/10.37277/sfj.v18i1.2196
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