Molecular docking test on plants fruit pomegranate red (Punica granatum L.) as disease inhibitor agent heart (cardiovascular)
DOI:
https://doi.org/10.35335/midwifery.v13i3.2055Keywords:
Cardiovascular Inhibitor Molecular Docking, Red Pomegranate (P Unica Granatum L.)Abstract
Work fatigue is one of the occupational health and safety problems. This study was to evaluate the potential of active compounds from pomegranate plants (Punica granatum L.) as heart disease inhibitor agents through a Molecular docking approach. The method used involved 3D structural analysis of four active compounds – Quercetin, Caffeic acid, Ellagic acid, and Phenol – in this plant which were downloaded from PubChem and processed using Swiss Target Prediction, Super Prediction, PyMol, Pyrx software. The interaction between compounds and biological targets in this case Clopidogrel, was studied to determine binding energy, binding affinity and stability. The results showed the Ellagic acid and Quercetin had significant interaction with the lowest binding energy of -7.8 kcal/mol and -8.7 kcal/mol and the lowest RMSD value of 0 (Å) so that this can be said to have good interaction stability with the protein target. The 3D molecular structure of these two compounds also shows the presence of hydrogen bonds and effective interactions with amino acids as well as low toxicity and favorable affinity energy. Based on these results, Ellagic acid and Quercetin were identified as potential candidates in the development of drugs to treat heart disease (cardiovascular). This study is expected to review the potential of active compounds in pomegranates through the insilico method, which can support the development of natural alternatives, in accordance with herbal-based prevention efforts that are increasingly in demand by the community.
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Abraham M.J, Murtola T, Schulz R, Pall S, Smith JC, Hess B, dkk. GROMACS: simulasi molecular berkinerja tinggi melalui paralelisme multilevel dari laptop hingga supercomputer. SoftwareX. https://doi.org/10.1016/j.softx.2015.06.001
Andriani, V. (2016). Karakterisasi Anatomi Delima (Punica granatum L.) Stigma: Jurnal Matematika dan Ilmu Pengetahuan Alam Unipa, 9(2), 6-7 https://doi.org/10.36456/stigma.vol9.no2.a331
Aviram, M., & Rosenblat, M. (2013). Pomegranate for Your Cardiovascular Health. Rambam Maimonides Medical Journal, 4(2).
Caruso, A., Barbarossa, A., Tassone, A., Ceramella, J., Carocci, A., Catalano, A., Sinicropi, M. S. (2020). Pomegranate: Nutraceutical with Promising Benefits on Human Health. Applied Sciences Journal. Doi: www.mdpi.com/journal/applsci.
Chairunisa, F., Safithri, M., & Andrianto D. (2023). Molecular docking of Red Betel Leaf Bioactive Compounds (Piper crocatum) as Lipoxygenase Inhibitor. International Journal of Pharmaceutical Science and Technology, 10(2), 90-103.
De Ruyck, J., Brysbaert, G., Blossey, R., & Lensink, M. F. (2016). Molecular Docking As A Popular Tool In Drug Design, An In Silico Travel. Advances And Applications In Bioinformatics And Chemistry. Vol. 9 (1) hal 1-11. Http://Doi.Org/10.2147/Aabc.S105289.
Doman, T. N., McGovern, S. L., Witherbee, B. J., Kasten, T. P., Kurumbail, R., Stallings, W. C., Connolly, D. T., & Shoichet, B. K. (2002). Molecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B. Journal of Medical Chemistry, 45(11), 2213-2221. https://doi.org/10.1021/jm010548w
Effendi, N., Saputri, N. A., Purnomo H., & Aminah (2023). In Silico ADME -T dan Molecular Docking Analog Tamoxifen Sebagai Kandidat Analog Tamoxifen Kanker Payudara. Media Farmasi, 19(1), 9-19. https://doi.org/10.32382/mf.v19i1.3305
Eghbali, S., Askari, S.F., Avan, R., & Sahebkar A. (2021). Therapeutic Effects of Punica granatum (Pomegranate): An Updated Review of a Clinical Trials. Journal of Nu`tition and Metabolism. https://doi.org/10.1155/2021/5297162
Erdania. E, Faizal & Anggraini. B.R. (2023). Faktor-faktor yang berhubungan dengan kejadian penyakit jantung coroner (PJK) di RSUD Dr. (H.C) Ir. Soekarno Provinsi Bangka Belitung Tahun 2022. Jurnal Keperawatan. Volume 12 (1): 17-25.
Fatihaturahmi, Yuliana, & Asmar Yulastri. (2023). Penyakit Degeneratif: Penyebab, Akibat, Pencegahan dan Penanggulangan. Jurnal Gizi dan Kesehatan (JGK). 3 (1). DOI:10.36086/jgk.v3i1.1535
Fiannisa, R. (2019). Vitamin D sebagai Pencegahan Penyakit Degeneratif hingga Keganasan. Jurnal Medula, 9(3), 385-392.
Fransiska, A. N., Odhia, F, N., Putri, G. K., Setyasna, P., Tyasna, P. S., Putri, T. R., & Nurfadhila, L. Molecular docking aktivitas senyawa antioksidan alami pada beberapa tanaman di Indonesia. Jurnal Farmasetis, 12(1), 55-60.
Frimayanti, N., Lukman, A., & Nathania, L. (2021). Studi molecular docking senyawa 1,5-benzothiazepine sebagai inhibitor dengue DEN -2 NS2B/NS3 serine protease. Chempublish Journal, 6(1), 54-62. https://doi.org/10.22437/chp.v6i1.12980.
Galuh.R. Hanum, Syahrul Ardiansyah, (2018). Deteksi Dini Penyakit Degeneratif Pada Remaja Anggota Karangtaruna. Jurnal Abadimas Adi Buana. Volume 02 No. 01.
Handajani, A., Roosihermatie, B., & Maryani, H. (2010). Faktor-faktor yang berhubungan dengan pola kematian pada penyakit degeneratif di Indonesia. Buletin penelitian sistem kesehatan, 13(1), 21301.
Hardana, H., & Warganegara, E. (2015). Ekstrak Buah Delima Sebagai Antibiotik Pengobatan Infeksi MRSA. Majority: Medical Journal of Lampung University, 4(9), 83–87.
Hayun, & Karina, M. A. (2016). Pengembangan dan Validasi Metode KLT-Densitometri untuk Analisis secara Simultan Parasetamol, Asam Mefenamat dan Ibuprofen dalam Jamu “Pegal Linu.†Jurnal Sains Farmasi Dan Klinis, 2(2), 150–161. Retrieved from https://jsfkonline.org.
Kemenkes RI. (2020). Riset Kesehatan Dasar. Kemenkes: Jakarta.
Kementerian Kesehatan Republik Indonesia., (2013). Situasi kesehatan jantung. https://pusdatin.kemkes.go.id
Khasanah, N. (2016). Kandungan Buah-Buahan dalam Alqur’an: Buah Tin (Ficus carica L), Zaitun (Olea europea L), Delima (Punica granatum L), Anggur (Vitis vinivera L), dan Kurma (Phoenix dactylifera L) untuk Kesehatan.†Phenomenon: Jurnal Pendidikan MIPA, 1(1), 5- 29. https://doi.org/10.21580/phen.2011.1.1.442.
Kholisa, Purwanto, & Hernawati, S. (2018). Potensi Ekstrak Buah Delima Merah (Punica Granatum Linn) Terhadap Penurunan Jumlah Koloni Streptococcus Mutans. e-Journal Pustaka Kesehatan, 6(2), 351-357. https://doi.org/10.19184/pk.v6i2.8655.
Latifipour. N., Kazerani H.R. (2013). Cardiopressant Effects of Ethanol Extract of Pomegranate Skin on Rat Isolated Heart. Journal of Medicinal Plants. Volume 2 (46) halaman 113-120.
Mataputuna, S. P., Roronga, J. A., & Pontoha, J. (2013). Aktivitas Inhibitor α-Glukosidase Ekstrak Kulit Batang Matoa (Pometia pinnata. Spp.) sebagai Agen Antihiperglikemik. Jurusan Kimia, FMIPA. Unsrat, Manado. doi: https://ejournal.unsrat.ac.id/index.php/jmuo.
Medyati., A, Ridwan., S, Russeng dan Stang. (2018). Karakteristik san Prevalensi Resiko Penyzkit Kardiovaskular Pada Tukang Masak Warung Makan Di Wilayah Kerja Puskesmas Tamalanrea. Universitas Cendrawasih. Papua.
Mirza, D. M. (2019). Studi In Silico dan In Vitro Aktivitas Antineuroinflamasi Ekstrak Etanol 96% Daun Marselia crenata C Presi. Skripsi. 1-134.
Muttaqin, F. Z. 2019. Studi Molecular Docking, Molecular Dynamic, Dan Prediksi Toksisitas Senyawa Turunan Alkaloid Naftiridin sebagai Inhibitor Protein Kasein Kinase 2-A pada Kanker Leukimia. Pharmacoscript, 2(2), 131-151.
Nadhira Dzaky Naushafira, Hanuna, Monika Kumala Dewi, & Wong Vivian Nathania Selius. (2022). Kajian Sistematis: Aktivitas Kuersetin sebagai Inhibitor Kanker Payudara Secara In Vitro. Generics: Journal of Research in Pharmacy, 2(2). https://doi.org/10.14710/genres.v2i2.15774
Nafisah, S., Novianti Inayah & Baharuddin Yusuf (2024). Literatur Review: Penyebab Penyakit Jantung Koroner. Media Publikasi Kesehatan Ilmiah, 14(1), hal 27-3, https://doi.org/10.52263/jfk.v14i1.254
Pebriana, R. B., Romadhon, A. F., Yunianto, A., Rokhman, M. R., Fitriyah, N. Q., Jenie, R. I., & Meiyanto, E. 2012. Docking Kurkumin Dan Senyawa Analognya Pada Reseptor Progesteron: Studi Interaksinya Sebagai Selective Progesterone Receptor Modulators {SPRMs}. Fakultas Farmasi Universitas Gajah Mada. Yogyakarta.
Pintaningrum, Y., Rahmat, B & Ermawan, R. (2019). Buku ajar Ilmu Penyakit Jantung dan Pembuluh Darah: PT. Percetakan Bali.
Pinzi, L., & Rastelli, G. (2019). Molecular docking: shifting paradigms in drug discovery. International journal of molecular sciences. Vol. 20 (18), 4331.
Praceka, M. S., N. Yunita, E., D. Semesta, C., N. Putri, R., N. Mikdar, N., N. Sitinjak, E., U. Setyawati, L & Muchtaridi, M. (2022). Molecular docking and toxicity from temulawak Rhizome (Curcuma xanthorrhiza Roxb) against COX-2. Indonesian Journal of Pharmaceutical Science and Technology. 1(1) – 106. https://doi.org/10.24198/ijpst.v1i1.43808
Prasetio, N. F., Kepel, B. J., Bodhi, W., Fatimawali, Manampiring, A., & Budia, F. (2021). Molecular Docking terhadap Senyawa Isoeleutherin dan Isoeleutherol sebagai Penghambat Pertumbuhan SARS-CoV-2. Jurnal biomedik. 9 (1) 101-106. https://doi.org/10.35790/ebm.9.1.2021.31809
Pratama, M. R. F. (2016). Studi Docking Molekular Senyawa Turunan Kuinolin Terhadap Reseptor Estrogen-a. Jurnal Surya Medika, 2(1), 1-7, https://doi.org/10.33084/jsm.v2il.215
Rahasti, D., Maulana, I, M., & Akbar, S, P., (2021). Peresepan Obat Pasien Penyakit Jantung Rawat Jalan RS Mitra Medika Bondowoso. Jurnal Keperawatan Terapan (e-Journal). Volume 7 (2).
Ruffenach, G., Medzikovic, L., Matahari, W., Hong, J., & Eghbali, (2023). Tinjauan Fungsi Protein Pengikat RNA pada Penyakit Kardiovaskular. https://doi.org/10.3390/cells12242794
Ryfai, A.D., Hidayat, N., & Santoso, E., (2022). Klasifikasi Tingkat Resiko Penyakit Jantung menggunakan Metode K-Nearest Neighbor. Jurnal Pengembangan Teknologi Informasi dan Ilmu Komputer. Volume 6 (10) halaman 4701-4707.
Sachithanandam, V. et al. (2020). Biological evaluation of gallic acid and quercetin derived from Ceriops tagal: insights from extensive in vitro and in silico studies. Journal of biomolecular structure & dynamics, pp. 1–13.
Sandi.R. Dhani, Yuni Yamasari, (2014). Rancang Bangun Sistem Pakar Untuk Mendiagnosa Penyakit Degeneratif. Jurnal Manajemen Informatika. Volume 03 No 02. https://jurnal.syedzasaintika.ac.id/index.php/abdimas/article/view/483/273
Saputro, W., & Khairudin, A. N., (2022). Klasifikasi Kualitas Mutu Buah Delima dengan Menggunakan Ekstraksi Gray Levek Co- Occurrence Matrix (GLCM) dan K-Nearest Neighbour (KNN). Jurnal Informatika Teknologi dan Sains. Vol 4 (3) halaman 273-278. Doi:10.51401/jinteks.v4i3.1990
Thenios, L., & Komari, N. (2022). Kajian Molecular Docking Senyawa Quercetin dari Buah Terong Pokak (Solanum Torwum Swartz) sebagai Antiinflamasi Pada Protein Tumor Necrosis Factor-a (TNF-a). Journal N S. Volume 2 (1), halaman 10-18.
Werdhasari. (2014). Peran Antioksidan Bagi Kesehatan. Jurnal Biotek Medisiana Indonesia. Vol.3(2), hal 59- 68.
WHO, (2018). Noncommunicable Disease. Doi: www.who.int/newsroom/factsheets/detail/noncommunicable-disease
WHO, (2019). Coronary Heart Disease. World Health Organization. http://www.who.int/news-room/factsheets/detail/CoronaryHeartDisease
