Analisis Interaksi Senyawa Guvakolin dan Homoarekolin terhadap MAO-A secara in Silico
Abstract
Penelitian ini bertujuan untuk mengkaji penghambatan aktivitas enzim MAO-A (PDB ID: 2Z5Y) oleh senyawa aktif Areca catechu L. Metode yang digunakan adalah pendekatan secara in silico menggunakan AutoDock Vina, PyMol, dan Discovery Studio (DSV). Sifat farmakokinetik dan drug-likeness diprediksi menggunakan situs online Swiss-ADME. Hasil simulasi docking didapat bahwa guvakolin memiliki nilai energi bebas ikatan terkecil yaitu -5,9 kcal/mol dibandingkan dengan homoarekolin (-5,4 kcal/mol) dan kontrol positif (-5,7 kcal/mol). Senyawa guvakolin memiliki 1 ikatan hidrogen terhadap situs aktif enzim. Prediksi sifat farmakokinetik senyawa biji pinang didapatkan hasil yang baik, namun tidak begitu baik pada parameter BBB. Senyawa memenuhi parameter aturan Lipinski, Veber, bioavailability score, namun senyawa guvakolin tidak dapat memenuhi aturan Ghose. Hasil radar biovaibilitas menunjukkan senyawa aktif biji pinang memenuhi sifat sebagai obat oral.
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References
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Sarker, S.D., Nahar, L. 2009. Kimia Untuk Mahasiswa Farmasi Bahan Kimia Organik, Alam dan Umum. Yogyakarta: Penerbit Pustaka Pelajar.
Sirait, V. V., & Novianty, R. (2022). Analisis Studi In Silico Seyawa Guineensine sebagai Kandidat Obat Antidepresan. Repository University of Riau, 1–15.
World Health Organization (WHO). 2018. Mental disorders fact sheet.
Adelina, R. (2013). Kajian Tanaman Obat Indonesia yang Berpotensi sebagai Antidepresan. Jurnal Kefarmasian Indonesia, 3(1), 9–18. https://media.neliti.com/media/publications/104374-ID-kajian-tanaman-obat-indonesia-yang-berpo.pdf
Ali, A., Badawy, M. E. I., Shah, R., Rehman, W., & El, Y. (2017). Synthesis , Characterization and In-Silico ADMET Screening of Mono- and Di- Hydrazides and Hydrazonesfile. Der Chemica Sinica, 8(4), 446–460.
Ali, N. S., & Khuwaja, A. K. (2011). Betel Nut (Areca catechu) Usage and Its Effects on Health. In Nuts and Seeds in Health and Disease Prevention. Elsevier Inc. https://doi.org/10.1016/B978-0-12-375688-6.10023-4
Ananta, S., & Novianty, R. 2022. Simulasi Dinamika Molekuler Senyawa Kompleks MAO-A dan Safrol sebagai Kandidat Antidepresan menggunakan Aplikasi Gromacs. Repository University of Riau, 1–9.
Basuki, S. A., & Melinda, N. (2017). Prediksi Mekanisme Kerja Obat Terhadap Reseptornya Secara in Silico ( Studi pada Antibiotika Sefotaksim ). Prosiding: Peningkatan Keilmuan Solusi Tantangan Profesi Kesehatan, 89–94.
Buontempo, F., Orsini, E., Lonetti, A., Cappellini, A., Chiarini, F., Evangelisti, C., Evangelisti, C., Melchionda, F., Pession, A., Bertaina, A., Locatelli, F., Bertacchini, J., Neri, M., Mccubrey, J. A., & Martelli, A. M. (2015). Synergistic cytotoxic effects of bortezomib and CK2 inhibitor CX-4945 in acute lymphoblastic leukemia : turning off the prosurvival ER chaperone BIP / Grp78 and turning on the pro- apoptotic NF-κB. Oncotarget, 7(2), 1323–1340.
Daina, A., Michielin, O., & Zoete, V. (2017). SwissADME: A free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Scientific Reports, 7(42717), 1–13. https://doi.org/10.1038/srep42717
Dhingra, D., & Sharma, A. (2006). Antidepressant-like activity of n-hexane extract of nutmeg (Myristica fragrans) seeds in mice. Journal of Medicinal Food, 9(1), 84–89. https://doi.org/10.1089/jmf.2006.9.84
Suhud, F. (2015). Uji Aktivitas in-silico Senyawa baru 1-Benzil-3-benzoilurea induk dan tersubstitusi sebagai agen antiproliferatif. Jurnal Farmasi Indonesia, 7(4), 245-251.
Frimayanti, N. (2021). Simulasi Molecular Dynamic (MD) Senyawa Analog Kalkon Sebagai Inhibitor Untuk Sel Kanker Paru A549. Jurnal Penelitian Farmasi Indonesia, 9(2), 56–60. https://doi.org/10.51887/jpfi.v9i2.852
Martin, Y. C., & Park, A. (2005). A Bioavailability Score. Journal of Medicinal Chemistry, 48(9), 3164–3170.
Maylinda, S., & Novianty, R. (2021). In silico study of safrole compound as antidepressant. Repository University of Riau, 1–18.
Naoi, M., Maruyama, W., & Shamoto-Nagai, M. (2017). Type A monoamine oxidase and serotonin are coordinately involved in depressive disorders: from neurotransmitter imbalance to impaired neurogenesis. Journal of Neural Transmission, 125(1), 53–66. https://doi.org/10.1007/s00702-017-1709-8
Ningsih, U. P., & Novianty, R. (2020). In silico arecoline compound (Areca catechu L.) as antidepressant candidate. Repository University of Riau, 1–12.
Niwa, T., Yanai, M., Matsumoto, M., & Shizuku, M. (2018). Effect of Cytochrome P450 ( CYP ) 2D6 Genetic Polymorphism on the Inhibitory Action of Antidepressants on CYP2D6-Mediated Dopamine Formation from p -Tyramine. Journal of Pharmacy and Pharmaceutical Sciences, 21, 135–142.
Novianty, R., Ananta, S., & Karim, M. A. (2021). Herbal plants from Riau Province as inhibitors of COVID-19 binding to ACE2 receptor by computer aided molecular design an in-silico method. Journal of Physics: Conference Series, 1788(1), 1–8. https://doi.org/10.1088/1742-6596/1788/1/012019
Novianty, Riryn. (2023). Analisis Farmakokinetik, Toksisitas dan Drug-Likeness Lima Senyawa Aktif Biji Pinang sebagai Antidepresan secara In Silico. Jurnal Inovasi Pendidikan Dan Sains, 4(1), 61–66.
Perhimpunan Dokter Spesialis Kedokteran Jiwa Indonesia (PDSKJI). (2020). Responden kondisi masyarakat Indonesia dampak akibat COVID-19.
Peng, W., Liu, Y., Zhao, C., Huang, X., Wu, N., Hu, M., Xie, S., & Wu, C. (2015). In silico Assessment of Drug-like Properties of Alkaloids from Areca catechu L Nut. Tropical Journal of Pharmaceutical Research, 14(4), 635–639.
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, 4066–4072. https://doi.org/10.1021/acs.jmedchem.5b00104
Pradiningsih, A., Zuniarto, A. A., Maulana, N. I. (2017). Uji efektivitas antidepresan suspensi ekstrak daun sirsak (Annona muricata, L.) terhadap mencit putih jantan. Jurnal Sains dan Ilmu Farmasi, 2(3), 83–93.
Putri, W. R. D. (2019). Studi molecular docking senyawa-senyawa 1,5 benzotiazepin turunan kalkon sebagai inhibitor sel kanker payudara MCF-7. Skripsi. Sekolah Tinggi Ilmu Farmasi, Pekanbaru.
Rimon, R. (1993). Moclobemide versus imipramine in depressed out-patients: a double-blind multi-centre study. International Clinical Pharmacology, 7, 141–147.
Sari, O. (2019). Determinan Kejadian Keguguran di Indonesia Tahun 2014 (Analisis Data Sekunder Indonesia Family Life Survey). Universitas Sriwijaya.
Sarker, S.D., Nahar, L. 2009. Kimia Untuk Mahasiswa Farmasi Bahan Kimia Organik, Alam dan Umum. Yogyakarta: Penerbit Pustaka Pelajar.
Sirait, V. V., & Novianty, R. (2022). Analisis Studi In Silico Seyawa Guineensine sebagai Kandidat Obat Antidepresan. Repository University of Riau, 1–15.
World Health Organization (WHO). 2018. Mental disorders fact sheet.
Published
2022-11-30
How to Cite
Novianty, R. (2022). Analisis Interaksi Senyawa Guvakolin dan Homoarekolin terhadap MAO-A secara in Silico . Photon: Jurnal Sain Dan Kesehatan, 13(1), 66-73. https://doi.org/10.37859/jp.v13i1.5042
Section
Chemistry Sciences
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