Study molecular docking pigmen senyawa turunan monascus sp sebagai inhibitor hepatitis B
Abstract
Background: Pigment is a dye derived from the mold of Monascus sp which is known to have antiviral activity, hepatitis B is an inflammation of the liver organs caused by the hepatitis B virus.
Objective: This study aims to find out whether the five pigments of Monascus sp derivative compounds have the potential to be inhibitors of hepatitis B
Methods: The method used in this study is molecular docking, with hepatitis B virus protein samples with the PDB code 5GMZ to be used as docking targets.
Results: The results of docking showed that monascin compounds had the best inhibitor activity with energy binding of -7.96 kcal / mol and an inhibition constant of 1.46 uM, the formation of hydrogen and hydropobic bonds.The results of the RMSD chart from MD showed that the Monascin compound was stable at the beginning of the simulation with an average RMSD of 2.1 Å, on the RMSF chart it showed the lowest fluctuation when the compound bound to the amino acid PHE103.
Conclusion: Of the five test ligands used, the potential as an inhibitor of hepatitis B is the compound Monascin
References
Pratiwi ST. Mikrobiologi Farmasi. Astikawati R, Safitri A, editors. Jakarta: Penerbit Erlangga; 2008.
Yuliana A, Singgih M, Julianti E, Blanc PJ. Derivates Of Azaphilone Monascus Pigments. Biocatal Agric Biotechnol. 2017;9:183–94.
Nabila U, Hendriani R, Raya Bandung Sumedang JK. Review: Suhu Penyimpanan Bahan Baku dan Produk Farmasi di Gudang Industri Farmasi. Farmaka. 2017;16(2):316–22.
Gozali AP. Diagnosis , Tatalaksana , dan Pencegahan Hepatitis B dalam Kehamilan. CDK Journal. 2020;47(5):354–8.
Sulaiman AS, Hasan I, Lesmana CRA, Jasirwan COM, Nababan SHH, Kalista KF, et al. Analog Nukleosida/Nukleotida Sebagai Terapi Hepatitis B Kronis: Studi Kohort 3 Tahun. Jurnal Penyakit Dalam Indonesia. 2021;8(3):139.
Makatita FA, Wardhani R, Nuraini. Riset in Silico Dalam Pengembangan Sains Di Bidang Pendidikan, Studi Kasus: Analisis Potensi Cendana Sebagai Agen Anti-Aging. Jurnal ABDI. 2020;2(1):33–9.
Karlina L, Hafshah M. Desain Turunan Kalkon Baru Sebagai Antikanker Payudara Berdasarkan Molecular Docking. Walisongo Journal of Chemistry. 2019;2(2):57.
Hanifah S, Milanda T. Aktivitas Antihiperlipidemia Angkak. Farmaka. 2020;17(3):113–7.
Singgih M, Permana B, Maulidya SAI, Yuliana A. Studi In Silico Metabolit Sekunder Kapang Monascus sp. sebagai Kandidat Obat Antikolesterol dan Antikanker. ALCHEMY Jurnal Penelitian Kimia. 2019;15(1):104.
Ihsani A, Milanda T, Raya Bandung-Sumedang Km J. Review: Aktivitas Antikanker dari Berbagai Metabolit Sekunder yang Diisolasi Dari Angkak. Farmaka. 2019;17(2):80–6.
Rahman MF, Kasim A, Djirimu ML, Budiarsa IM. Analisis In-Silico Struktur Tiga Dimensi Reseptor Trk A dan Trk B Protein Neurotrophin 3 Pada Gallus gallus (Chicken). Jurnal Biologi Papua. 2020;12(2):78–84.
Ferwadi S, Gunawan dan Winni Astuti Jurusan Kimia R, Jalan Barong Tongkok No S, Gunung Kelua Samarinda K, Timur K. Studi Docking Molekular Senyawa Asam Sinamat Dan Derivatnya Sebagai Inhibitor Protein 1J4X Pada Sel Kanker Serviks. Jurnal Kimia Mulawarman [Internet]. 2017;14(2):84–90. Available from: http://www.rcsb.org/pdb/explore/explore.do?
Dermawan D, Sumirtanurdin R, Dewantisari D. Molecular Dynamics Simulation Estrogen Receptor Alpha againts Andrographolide as Anti Breast Cancer. Indonesian Journal of Pharmaceutical Science and Technology. 2019;6(2):65.
Ruswanto R. Desain dan Studi Interaksi Senyawa N’(3,5-Dinitrobenzoyl)-Isonicotinohydrazide Pada Mycobacterium Tuberculosis Enoyl-Acyl Carrier Protein Reductase (INHA). Kesehatan Bakti Tunas Husada. 2014;12(1):112–27.
YULIANA A, FITRIAJI S P H, SITI MUKHAUFILLAH K, RAHMAWATI RIZKULOH L. In Silico Study on Testing Antidiabetic Compounds Candidate from Azaphilone Monascus sp. Microbiol Indones [Internet]. 2020;14(2):52–65. Available from: https://jurnal.permi.or.id/index.php/mionline/article/view/773
Kumar AR, J MN, P AR, Dharan SS. In-silico Molecular Docking Evaluation of Plumbagine Derivatives for Anticancer Activity. Journal of Pharmaceutical Science and Research. 2019;11(7):2676–8.
Syahputra R, Utami D, Widyaningsih W, Dahlan A, Soepomo J, Janturan S, et al. Molecular Docking Study ff Tyrosinase Enzyme Inhibition Activity of Sweet Potatoes (Ipomoea batatas L. Lam) [Internet]. Vol. 19, Pharmacon: JurnalFarmasi Indonesia. 2022. Available from: http://pubchem.ncbi.n
Rachmania RA, Hariyanti H, Zikriah R, Sultan A. Studi In Silico Senyawa Alkaloid Herba Bakung Putih (Crinum Asiaticum L.) pada Penghambatan Enzim Siklooksigenase (COX). Jurnal Kimia VALENSI. 2018 Nov 30;4(2):124–36.
Zubair MS, Maulana S, Mukaddas A. Penambatan Molekuler dan Simulasi Dinamika Molekuler Senyawa Dari Genus Nigella Terhadap Penghambatan Aktivitas Enzim Protease HIV-1 Protease HIV-1 Enzyme Inhibitors ). 2020;6(1):132–40.
Muttaqin FZ. Molecular Docking and Molecular Dynamic Studies of Stilbene Derivative Compounds As Sirtuin-3 (Sirt3) Histone Deacetylase Inhibitor on Melanoma Skin Cancer and Their Toxicities Prediction. Journal of Pharmacopolium. 2019;2(2):112–21.
Copyright (c) 2022 MEDIA ILMU KESEHATAN
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
Articles received and published by the Media Ilmu Kesehatan are by the publication, the copyright of the article is fully transferred to the Media Ilmu Kesehatan. All operational forms such as printing, publication, and distribution of hard file journals are carried out by the Media Ilmu Kesehatan. Articles that have finished the review process and have been declared accepted by the journal manager or editor will be asked to fill out a statement of submission of copyright by the journal secretary to the main author or correspondent author. The statement of transfer of copyright is signed with a seal and sent via email to journalmik2018@gmail.com and contacted the admin of the journal to be followed up on archiving. Journal managers and editors have the right to edit the manuscript according to the provisions of the writing rules in the Media Ilmu Kesehatan.
Articles that have been declared accepted either online through the author's account on the OJS website https://ejournal.unjaya.ac.id/index.php/mik or a letter of receipt of the article (LOA), as well as those that have been published on OJS are not allowed to be published in other journals, or proceedings. The number of authors with more than one and as the main author or designated as the correspondent writer must have coordinated with members of the research team. The order of the authors submitted in the article as the author of one, two, three and so on cannot be changed when the article is published unless an error occurs in the technical operation of the journal.
