Studi In Silico Senyawa Bioaktif dalam Madu Tradicia cochinchinensis terhadap SARS-CoV-2 In Silico Study of Bioactive Compounds in Tradicia cochinchinensis Honey against SARS-CoV-2
Article Sidebar
Page Numbers:
104-119
Digital Object Identifier:
10.58578/masaliq.v6i1.8347
Viewed: 221 times
Downloaded: 116 times
LYAS Publisher cordially invites qualified professionals to serve as Editors or Reviewers. Your expertise will make an important contribution to maintaining and strengthening the academic quality of our publications. Interested applicants are kindly requested to complete the application form at the following link: Editors & Reviewers
Please feel free to contact us if you need any further information about the submission process or if you have any additional questions.
Authors:
Azizah Risani Rusnel1, Fitri Amelia2 
Copyright :
Authors retain copyright and grant the journal right of first publication.
Main Article Content
Abstract
The COVID-19 pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has highlighted the urgent need for effective antiviral agents. Natural products have increasingly attracted attention as potential sources of antiviral compounds due to their structural diversity and relatively favorable safety profiles. This study aimed to evaluate the antiviral potential of bioactive compounds present in Tradicia cochinchinensis honey against the main protease (3CLpro) of SARS-CoV-2 using an in silico approach. Molecular docking procedures were performed on the 3CL protease (PDB ID: 6M2N) and subsequently validated using root mean square deviation (RMSD) analysis. Drug-likeness and pharmacokinetic suitability were assessed based on Lipinski’s Rule of Five and ADMET predictions. Among the 17 compounds tested, luteolin, genistein-O-glucoside, and ellagic acid exhibited the lowest binding free energies (−7.94, −7.74, and −6.11 kcal/mol, respectively), which were comparable to the reference compound ritonavir. Luteolin and ellagic acid showed stable binding conformations with RMSD values below 2 Å, whereas genistein-O-glucoside demonstrated slightly higher conformational flexibility. Further evaluation indicated that luteolin fulfilled Lipinski’s criteria and possessed a more favorable ADMET profile than the other compounds. These findings suggest that luteolin is the most promising candidate among the compounds investigated as a potential inhibitor of the SARS-CoV-2 3CL protease, although validation of its antiviral activity and safety still requires additional in vitro and in vivo investigations.
Downloads
Article Details
Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
References
Aditia, A. (2021). Covid-19: Epidemiologi, Virologi, Penularan, Gejala Klinis, Diagnosa, Tatalaksana, Faktor Risiko dan Pencegahan. Jurnal Penelitian Perawat Profesional, 3(4), 653–660. https://jurnal.globalhealthsciencegroup.com/index.php/JPPP/article/view/574 [Broken link]
Bahl, A. S., Verma, V. K., Bhatia, J., & Arya, D. S. (2022). Integrating in silico and in vivo approach for investigating the role of polyherbal oil in prevention and treatment of COVID-19 infection. Chemico-Biological Interactions, 367, 110179. https://doi.org/10.1016/j.cbi.2022.110179
Fonna, M. P. (2022). Manfaat Madu sebagai Terapi Adjuvan pada Pasien Covid-19 dengan Sakit Tenggorokan. Jurnal Penelitian Perawat Profesional, 4(2), 511–516. https://jurnal.globalhealthsciencegroup.com/index.php/JPPP/article/view/947 [Broken link]
Hariono, M., Hidayat, I., Djunarko, I., Julianus, J., Saqallah, F. G., Khawory, M. H., Salin, N. H., & Wahab, A. (2022). Carica papaya’s leaf extract inhibits SARS-CoV-2 main proteases but not human TMPRSS2: An in-vitro and in-silico study [Preprint]. arXiv. https://arxiv.org/abs/2212.00273
Kaharudin, C. L., Afkauni, A. A., Pramudyansyah, A. Y., & Prasetyo, N. (2022). Penambatan Molekul dan Simulasi Dinamika Molekular Kandungan Minyak Kayu Manis dan Minyak Serai Dapur sebagai Antibakteri Methicillin Resistant Staphylococcus aureus. ALCHEMY Jurnal Penelitian Kimia, 18(2), 140. https://doi.org/10.20961/alchemy.18.2.54997.140-147
Leka, K., Hamann, C., Desdemoustier, P., Frédérich, M., Garigliany, M. M., & Ledoux, A. (2022). In vitro antiviral activity against SARS-CoV-2 of common herbal medicinal extracts and their bioactive compounds. Phytotherapy Research, 36(8), 3013–3015. https://doi.org/10.1002/ptr.7463
Luo, L., Zhang, J., Liu, M., Qiu, S., Yi, S., Yu, W., Liu, T., Huang, X., & Ning, F. (2021). Monofloral Triadica cochinchinensis honey polyphenols improve alcohol-induced liver disease by regulating the gut microbiota of mice. Frontiers in Immunology, 12, 673903. https://doi.org/10.3389/fimmu.2021.673903
Nursanti, O., Wardani, I., & Hadisoebroto, G. (2022). Validasi Penambatan Molekuler (Docking) (Zingiber Officinale) dan (Cymbopogon citratus) sebagai Ligan Aktif Reseptor Pparγ. Jurnal Farmasi Higea, 14(1), 79–94. https://doi.org/10.52689/higea.v14i1.469
Oktianti, D., Yuswantina, R., Wijayanti, F., & Ngudi Waluyo, U. (2021). Upaya Peningkatan Daya Tahan Tubuh Melalui Perilaku Hidup Bersih dan Sehat pada Masa Pandemi Covid-19.
Pradani, T. C., Manampiring, A. E., Kepel, B. J., Budiarso, F. D., & Bodhi, W. (2021). Molecular Docking terhadap Senyawa Kurkumin dan Arturmeron pada Tumbuhan Kunyit (Curcuma longa Linn.) yang Berpotensi Menghambat Virus Corona. EBiomedik, 9(2), 208–214. https://doi.org/10.35790/ebm.9.2.2021.31888
Prasiska Wulandari, R., Gabriel, K., Aulia Nurdin, H., Hauna Pakhrul, D. F., Salmandhiya Harits, S., Prameswari, N., Puteri Agustina Pribadi, A., & Diah Lia Aulifa. (2023). In silico study of secondary metabolite compounds in parsley (Petroselinum crispum) as a drug therapy for blood cancer (Myeloproliferative Neoplasm [MPN]) targeting JAK-2. J. Chem. Sci, 12(2).
Pratiwi, D., Sudrajad, H., Hendradewi, S., Setiamika, M., Kandhi, P. W., Primadewi, N., Hariyadi, V. E. N., Wicaksono, A., & Dewi, M. R. (2022). Gambaran Klinis Telinga Hidung Tenggorokan Pasien SARS-CoV-2 di RSUD Dr. Moewardi. Smart Medical Journal, 5(1), 60–69. https://doi.org/10.13057/smj.v5i1.54111
Sutaryono, S., Andasari, S. D., & Kasjono, H. S. (2020). Diagnosis and epidemiology of coronavirus (COVID-19) outbreak in Indonesia. Jurnal Teknologi Laboratorium, 9(1), 49–57. https://doi.org/10.29238/teknolabjournal.v9i1.222
Syahrul Fadillah, Y., Fakih Kurniawan, M., & Rohmayanti, T. (2023). Analisis Molecular Docking Senyawa Ekstrak Seledri (Apium Graveolens) Untuk Penghambatan Angiotensin-Converting Enzyme 2: Molecular Docking Analysis of Compounds of Celery Extract (Apium Graveolens) For Angiotensin-Converting Enzyme 2 Inhibition.
Thahara, C. A., Rizarullah, R., Atika, R. A., & Wahab, A. (2022). Potensi Pendekatan in Silico Sebagai Penghambat Aktivitas Protein Protease Utama SARS-CoV-2 dari Tiga Senyawa Tanaman Obat Jahe Merah. Jurnal IPA & Pembelajaran IPA, 6(3), 207–218. https://doi.org/10.24815/jipi.v6i3.24914
Wulandari, D. D. (2017). Kualitas Madu (Keasaman, Kadar Air, dan Kadar Gula Pereduksi) Berdasarkan Perbedaan Suhu Penyimpanan. Jurnal Kimia Riset, 2(1), 16–22. https://e-journal.unair.ac.id/JKR/article/view/3768 [Broken link]
Xiong, G., Wu, Z., Yi, J., Fu, L., Yang, Z., Hsieh, C., Yin, M., Zeng, X., Wu, C., Lu, A., Chen, X., Hou, T., & Cao, D. (2021). ADMETlab 2.0: An integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic Acids Research, 49(W1), W5–W14. https://doi.org/10.1093/nar/gkab255
Yunita, F. (2021). Peranan Bahan Alam dalam Pandemi COVID-19. EBERS PAPYRUS.
Zhang, L., Lin, D., Sun, X., Curth, U., Drosten, C., Sauerhering, L., Becker, S., Rox, K., & Hilgenfeld, R. (2020). Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved a-ketoamide inhibitors. Science, 368(6489), 409–412. https://doi.org/10.1126/science.abb3405
Zumla, A., Chan, J. F. W., Azhar, E. I., Hui, D. S. C., & Yuen, K. Y. (2016). Coronaviruses-drug discovery and therapeutic options. Nature Reviews Drug Discovery, 15(5), 327–347. https://doi.org/10.1038/nrd.2015.37