SENYAWA ALAMI DAUN BAWANG UNTUK DIABETES: PENDEKATAN IN SILICO TERHADAP PPAR-γ
Abstract
Leek leaves (Allium fistulosum L.) are plants that contain flavonoid compounds with diverse biological activity potential. This study aims to examine the stable interaction of the docking results between the PPAR-γ receptor complex structure and the best candidate flavonoid compounds in leek leaves as antidiabetic candidates. The method used in this study is quantitative and designed using molecular docking techniques based on computational molecular dynamics (MD), which simulates the dynamic behaviour of a molecular system as a function of time, treating each entity in the simulation box (protein, ligand, or water, if present) as flexible. The results of molecular docking on 16 onion leaf flavonoid compounds showed that hesperidin had the smallest Gibbs free energy (ΔG) of -10.0 kcal/mol, which is close to that of natural ligands. The RMSD and RMSF values are sufficiently stable. Hesperidin also has good pharmacokinetic properties and is non-toxic, thus meeting the criteria for drug-likeness as a potential oral drug candidate. These findings indicate the potential for developing flavonoid compounds, particularly hesperidin from onion leaves, as a candidate for an antidiabetic drug by inhibiting the PPARγ receptor. This study provides a foundation for further in vitro and in vivo studies to validate its biological activity.
References
Akbar, N.A., Amin, S.,& Wulandari, W. T. (2022). Studi In Silico Senyawa yang Terkandung dalam Tanaman Daun Sirih Merah (Piper crocatum RUIZ & PAV) sebagai Kandidat Anti SARS CoV-2. Ejurnal Universitas Bth, 2, 378 391.
Amrulloh, L. S. W. F., Harmastuti, N., Prasetiyo, A., & Herowati, R. (2023). Analysis of Molecular Docking and Dynamics Simulation of Mahogany (Swietenia macrophylla King) Compounds Against the PLpro Enzyme SARS-COV-2. Jurnal Farmasi Dan Ilmu Kefarmasian Indonesia, 10(3), 347–359. https://doi.org/10.20473/jfiki.v10i32023.347-359
Anggraini, A. (2020). Manfaat Antioksidan Daun Salam Terhadap Kadar Glukosa Darah dan Penurunan Apoptosis Neuron di Hipocampus Otak tikus yang Mengalami Diabetes. Jurnal Medika Hutama, 2(1), 349–355. http://jurnalmedikahutama.com
Azzahra, A., Farhani, N., Syahfitri, W., & Fatahillah Pasaribu, S. (2022). Potensi Kandungan Flavonoid Dalam Kayu Bajakah Sebagai Antidiabetes. Jurnal Pendidik Tambusai, 6(2), 14345–14350.
Bare, Y., Helvina, M., Elizabeth, A., & Sari, D. R. T. (2019). Potensi Asam kafeat pada Kopi sebagai Simultan Gen Peroxixme Proliferator-Activated Receptor Gamma(PPAR-γ) Studi InSilico. Jurnal Saintek Lahan Kering, 2(2), 52–53.
Dinkes Provinsi Jawa Barat. (2023). Profil Kesehatan Jawa Barat 2023. Dinas Kesehatan Provinsi Jawa Barat, 1–294.
Febri, F. A., Putri, T. C. M., Salamah, A. F., & Wilapangga, A. (2023). Analisis Farmakokinetik dan Toksisitas Pada Kandungan Fenolik Ekstrak Daun Salam (Syzygium Polyanthum) Menggunakan In silico Pkcms Dan Protox II. Jurnal Bina Cipta Husada, 19(1), 108–117. http://tox.charite.de/protox_II/
Gaffar, S., Masyhuri, A. A., & Hartati, Y. W. (2016). Studi In silico Single Chain Variable Fragment (SCFV) Selektif Terhadap Hormon Basic Natriuretic Peptide (BNP). Chimica et Natura Acta, 4, 52–59. http://tcoffee.crg.cat
Guntarti, A., Yuningtyas, R., Susanti, H., & Zainab, Z. (2021). Penetapan Total Flavonoid dan Aktivitas Antioksidan Ekstrak Etanol Kubis Ungu (Brasicca Oleracea L. Var. Capitata F. Rubra) dan Kubis Putih (Brasicca Oleracea L. Var. Capitata F. Alba) dengan Metode DPPH (1,1-Difenil-2-Pikrilhidrazil). Jurnal Farmasi Ains Dan Praktis, 7(2), 135–143. http://journal.ummgl.ac.id/index.php/pharmacy
Hidayah, H., Ruswanto, R., Lestari, D., Amar, S., & Gunarti, N. (2024). Virtual Screening of Syzygium cumini (L.) Skeels Flavonoid Compounds as SARS-CoV-2 Main Protease Therapy Candidates. Jurnal Kimia Sains Dan Aplikasi, 27(7), 336–345.
International Diabetes Federation. IDF Diabetes Atlas, 11th edn. Brussels, Belgium: 2025. Available at: https://diabetesatlas.org
Komalasari, E., Susanti, & Mardianingrum, R. (2024). Uji In Silico Turunan Kuersetin Sebagai Penurun Kolesterol Ldl Dari Kulit Jeruk Manis (Citrus sinensis). Jurnal Penelitian Farmasi Indonesia, 13(1), 46–56. https://doi.org/10.51887/jpfi.v13i1.1851
Maharani, D. S., Gustia Redjeki, S., Emamia, E. S., Mulyadi, A. P. A., Nurviana, D., Aulifa, D. L., Amirah, S. R., & Karim, B. K. (2024). Identifikasi Senyawa Aktif Rimpang Kunyit (Curcuma longa L.) sebagai Kandidat Antikanker Melalui Studi In silico terhadap Reseptor Lymphocyte-Specific Protein Tyrosine Kinase. Chimica et Natura Acta, 12(1), 49–57. https://doi.org/10.24198/cna.v12.n1.49427
Mujtahid, I. F., Razak, R., & Najib, A. (2024). Studi In silico Prediksi Sifat Fisikokimia dan Toksisitas Senyawa Tectoquinone Sebagai α-Glukosidase inhibitor. Makassar Natural Product Journal, 2(3), 2024–2215. https://journal.farmasi.umi.ac.id/index.php/mnpj
Muñiz-Ramirez, A., Perez, R. M., Garcia, E., & Garcia, F. E. (2020). Antidiabetic Activity of Aloe vera Leaves. Evidence-Based Complementary and Alternative Medicine, 2020. https://doi.org/10.1155/2020/6371201
Nguyen, T. L., & Kim, H. (2024). Immunoinformatics and Computational Approaches Driven Designing A Novel Vaccine Candidate Against Powassan Virus. Scientific Reports, 14(1), 1–15. https://doi.org/10.1038/s41598-024-56554-9
Nhlapho, S., Nyathi, M., Ngwenya, B., Dube, T., Telukdarie, A., Munien, I., Vermeulen, A., & Chude-Okonkwo, U. (2024). Druggability of Pharmaceutical Compounds Using Lipinski Rules with Machine Learning. Sciences of Pharmacy, 3(4), 177–192. https://doi.org/10.58920/sciphar0304264
Nursamsiar, N., Toding, A. T., & Awaluddin, A. (2016). Studi In silico Turunan Analog Kalkon dan Pirimidin Sebagai Antiinflamasi: Prediksi Absorpsi, Distribusi, dan Toksisitas. Pharmacy, 13(01), 92–100. http://www.chemaxon.com/
Nursanti, O., Aziz, A., & Hadisoebroto, G. (2022). Docking dan Uji oksisitas Secara Insilico untuk Mendapatkan Kandidat Obat Analgesik. INPHARNMED Journal (Indonesian Pharmacy and Natural Medicine Journal), 6(1), 35–46. https://doi.org/10.21927/inpharnmed.v6i1.1922
Ruswanto, R., Garna, I. M., Tuslinah, L., Mardianingrum, R., Lestari, T., & Nofianti, T. (2018). Kuersetin: Penghambat Uridin 5-Monofosfat Sintase Sebagai Kandidat Antikanker. Alchemy Jurnal Penelitian Kimia, 14(2), 236–252. https://doi.org/10.20961/alchemy.14.2.14396.236-254
Ruswanto, R., Rahayuningsih, N., Hidayati, N. L. D., Nuryani, G. S., & MArdianingrum, R. (2019). Uji In vitro dan Studi In silico Senyawa Turunan N’-Benzoylisonicotinohydrazide sebagai Kandidat Antituberkulosis. Jurnal Ilmu Kefarmasian Indonesia, 17(2), 218–226.
Sagitasa, S., Elizabeth, K., Sulaeman, L. I., Rafasafly, A., Syafra, D. W., Kristande, A., & Muchtaridi, M. (2021). Studi In silico Senyawa Aktif Daun Singawalang (Petiveria alliacea) Sebagai Penurun Kadar Glukosa Darah Untuk Pengobatan Penyakit Diabetes Melitus Tipe-2. Chimica et Natura Acta, 9(2), 58–66. https://doi.org/10.24198/cna.v9.n2.34083
Sari, B. L., Suhendar, U., & Hamdani, R. (2023). Penambatan dan Simulasi Dinamika Molekular Senyawa Bioaktif Tanaman Bawang Dayak (Eleutherine Sp.) Sebagai Inhibitor Kapsid Virus Hepatitis B. Pharmamedica Journal, 8(2), 103–110.
Sihotang, H. T. (2017). Perancangan Aplikasi Sistem Pakar Diagnosa Diabetes dengan Metode Bayes. Jurnal Mantik Penusa, 1(1), 2088–3943.
Suarta, I. M., Wardana, I. N. G., Hamidi, N., & Wijayanti, W. (2016). Pengaruh Ikatan Hydrogen Pada Hydrous Ethanol Terhadap Komposisi Azeotropik dan Kecepatan Pembakaran Laminar. In Seniati. Seniati.
Suherman, M., Prasetiawati, R., & Ramdani, D. (2020). Virtual Screening of Tamarind Active Compounds (Tamarindus indica L.) on Selective Inhibitor Siklooksigenase-2. Jurnal Ilmiah Farmako Bahari, 11(2), 125–136. http://PubChem.nbi.nlh.nih.gov
Sun, Q. (2022). The Hydrophobic Effects: Our Current Understanding. Molecules, 27(20), 1–27. https://doi.org/10.3390/molecules27207009
