POTENSI SENYAWA BIOAKTIF β-CAROTENE SEBAGAI KANDIDAT ANTIVIRUS HEPATITIS B (THE POTENTION OF BIOACTIVE COMPOUND β-CAROTENE AS ANTI-HEPATITIS B VIRUS CANDIDATE)

Muhammad Khalil

Abstract


Hepatitis B adalah penyakit yang disebabkan oleh infeksi virus hepatitis tipe B yang dapat mengakibatkan kerusakan pada sel hati. Penyembuhan dengan penggunaan obat terhadap infeksi ini dalam jangka lama akan menimbulkan resistensi, oleh karena itu diperlukan kajian dan pengembangan senyawa yang dapat digunakan sebagai alternatif dalam pengobatan. β-carotene adalah senyawa bioaktif golongan karotenoid yang memiliki khasiat sebagai obat untuk penyakit metabolik, kardiovaskular, serta penyakit infeksi. Penelitian ini bertujuan untuk mengkaji potensi senyawa bioaktif β-carotene sebagai kandidat antivirus hepatitis B dengan pendekatan in silico. Analisis dilakukan dengan simulasi penambatan molekular antara senyawa β-carotene dengan  protein kapsid virus hepatitis B. Hasil analisis menunjukkan bahwa β-carotene mengikat protein kapsid virus hepatitis B sesuai dengan ligan referensi. Situs pengikatan senyawa melibatkan 17 asam amino dari protein kapsid virus hepatitis B, yaitu LEU D:37, THR D:109, ILE D:105, THR D:33, SER D:106, PHE D:23, ASP D:22, ARG D:133, TYR D:118, PHE D:110, TRP D:102, PHE D:122, ALA D:137, TRP D:125, ILE D:126, PRO D:20, dan LEU D:140. Ikatan yang terbentuk yaitu ikatan van der Waals, alkil dan Pi-alkil. Nilai pengikatan yang diperoleh dari simulasi penambatan molekular adalah -7,9 kkal/mol, lebih rendah dibandingkan dengan ligan referensi sebesar -6,8 kkal/mol. Senyawa β-carotene memiliki potensi sebagai kandidat antivirus hepatitis B.

Kata Kunci: Senyawa Bioaktif, β-carotene, Hepatitis B, Antivirus, In Silico

Hepatitis B is a disease caused by the hepatitis B virus infection that can cause damage to liver cells. Healing with the use of drugs against this infection, in the long run, will cause resistance, therefore it is necessary to study and develop compounds that can be used as alternatives in treatment. β-carotene is a bioactive compound of the carotenoid group that has efficacy as a drug for metabolic, cardiovascular, and infectious diseases. This study aims to examine the potential of the bioactive compound β-carotene as a hepatitis B antiviral candidate with the in silico approach. The analysis was performed molecular docking simulation between β-carotene and hepatitis B virus capsid protein. The analysis result showed that β-carotene binds to the hepatitis B virus capsid protein according to the reference ligand. The binding site of the compound involves 17 amino acids from the hepatitis B virus capsid protein, LEU D: 37, THR D: 109, ILE D: 105, THR D: 33, SER D: 106, PHE D: 23, ASP D: 22, ARG D: 133, TYR D: 118, PHE D: 110, TRP D: 102, PHE D: 122, ALA D: 137, TRP D: 125, ILE D: 126, PRO D: 20, and LEU D: 140. The bonds formed are van der Waals, alkyl, and Pi-alkyl bonds. The binding value obtained from the molecular docking simulation is -7.9 kcal/mol, lower than the reference ligand of -6.8 kcal/mol. The β-carotene compound has potential as an antiviral candidate for hepatitis B.

Keywords: Bioactive compounds, β-carotene, Hepatitis B, Antivirus, In Silico

 


Keywords


Bioinformatic; Drug Discovery; In Silico Approach

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References


Abbas, Z., & Siddiqui, A. R. (2011). Management of hepatitis B in developing countries. World Journal of Hepatology, 3(12), 292–299.

Ain, Q. U., Aleksandrova, A., Roessler, F. D., & Ballester, P. J. (2015). Machine‐learning scoring functions to improve structure‐based binding affinity prediction and virtual screening. Wiley Interdisciplinary Reviews: Computational Molecular Science, 5(6), 405-424.

Ballester, P. J., & Mitchell, J. B. (2010). A machine learning approach to predicting protein–ligand binding affinity with applications to molecular docking. Bioinformatics, 26(9), 1169-1175.

Charoensiri, R., Kongkachuichai, R., Suknicom, S., & Sungpuag, P. (2009). Beta-carotene, lycopene, and alpha-tocopherol contents of selected Thai fruits. Food chemistry, 113(1), 202-207.

Firdayani, Kusumaningrum, S., & Miranti, Y. R. (2017). Potensi Senyawa Bioaktif Tanaman Genus Phyllanthus Sebagai Inhibitor Replikasi Virus Hepatitis B. Jurnal Bioteknologi & Biosains Indonesia (JBBI), 4(2), 85-95.

Fu, L. L., Liu, J., Chen, Y., Wang, F. T., Wen, X., Liu, H. Q., Wei, Y. Q. (2014). In silico analysis and experimental validation of azelastine hydrochloride (N4) targeting sodium taurocholate co-transporting polypeptide (NTCP) in HBV therapy. Cell Proliferation, 47(4), 326–335.

Lestari, R. I. (2015). Pengaruh Hepatitis terhadap Kehamilan. Jurnal Agromedicine, 2(2), 77-80.

Liang, T. J. (2009). Hepatitis B: The virus and disease. Hepatology, 49(SUPPL. 5), 13–21.

Maughan, R. (2005). Basic metabolism II: Carbohydrate. Surgery (Oxford), 23(5),154–158.

Mayne, S. T. (1996). Beta-carotene, carotenoids, and disease prevention in humans. The FASEB Journal, 10(7), 690-701.

Mohan, M., James, P., Valsalan, R., & Nazeem, P. (2015). Molecular docking studies of phytochemicals from Phyllanthus niruri against Hepatitis B DNA Polymerase. Bioinformation, 11(9), 426–431.

Piratvisuth, T. (2008). Reviews for APASL guidelines: immunomodulator therapy of chronic hepatitis B. Hepatology international, 2(2), 140-146.

Qiu, Z., Lin, X., Zhou, M., Liu, Y., Zhu, W., Chen, W., Zhang, W., Guo, L., Wu, G., Jiang, M., Qin, N., Ren, S., Qiu, H., Zhong, S., Zhang, Y., Shi, L., Shen, F., Mao, Y., Zhou, X., & Huang, M. (2016). Design and synthesis of orally bioavailable 4-methyl heteroaryldihydropyrimidine based hepatitis B virus (HBV) capsid inhibitors. Journal of medicinal chemistry, 59(16), 7651-7666.

Rijckborst, V., Sonneveld, M. J., & Janssen, H. L. A. (2011). chronic hepatitis B–anti‐viral or immunomodulatory therapy?. Alimentary pharmacology & therapeutics, 33(5), 501-513.

Trépo, C., Chan, H. L., & Lok, A. (2014). Hepatitis B virus infection. The Lancet, 384(9959), 2053-2063.

Wu, B., Li, T., Chen, H., & Shen, J. (2010). Cost-effectiveness of nucleoside analog therapy for hepatitis B in China: a Markov analysis. Value in Health, 13(5), 592-600.


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