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March 20, 2024
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December 31, 2023
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Abstract

Latar Belakang: Angiotensin Converting Enzyme-2 (ACE-2) dan proses transkripsi dari genome RNA virus oleh Main Protease (Mpro) memiliki peran penting sebagai mekanisme patogenesis virus Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2). Penghambatan aktivitas ACE-2 dan Mpro menggunakan berbagai senyawa seperti hesperidin yang terkandung dalam buah kalamansi (Citrus microcarpa) khas bengkulu menjadi salah satu target pengobatannya. Penelitian ini bertujuan mengetahui kemampuan senyawa hesperidin dari golongan flavonoid dalam berinteraksi dengan sisi aktif ACE-2 dan Mpro menggunakan metode molecular docking.


Metode: Penelitian secara in silico dengan menggunakan metode molecular docking pada struktur 3D ACE-2 (PDB ID 1R4L) dan Mpro (PDB ID 7JQ1) terhadap Hesperidin yang diambil dari situs database Protein Data Bank dan diolah dengan program BIOVIA Discovery Studio dan Autodock Vina.


Hasil: Analisis skor docking dan ikatan ligan dan sisi aktif ACE-2 serta Mpro menunjukan bahwa keduanya memiliki ikatan spontan (∆G -12,1 kkal/mol pada ACE-2 dan -9.5 kkal/mol pada Mpro) terhadap hesperidin dan dapat mengikat pada sisi aktif reseptor. Hesperidin hanya memenuhi satu dari tiga kriteria Lipinski’s Rule of five sehingga hesperidin dapat dikembangkan sebagai obat non-oral.


Kesimpulan: Hesperidin dapat membentuk ikatan secara spontan (∆G < 0) pada sisi aktif protein ACE-2 dan Mpro berdasarkan hasil molecular docking. Ikatan antara senyawa hesperidin lebih kuat dengan protein ACE-2 dibandingkan dengan protein Mpro. Hesperidin dapat berpotensi sebagai kandidat obat baru sebagai inhibitor ACE-2 dan aktivitas Mpro.


Kata Kunci: SARS-CoV-2, Reseptor ACE-2, Mpro, Hesperidin, In Silico

Keywords

SARS-CoV-2 Reseptor ACE-2 Mpro Hesperidin In Silico

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Copyright (c) 2023 Elvira Yunita, Umar Yahya, Novriantika Lestari, Mardhatillah Sariyanti, Hernita Tauristya

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How to Cite
Yunita, E., & Sariyanti, M. (2023). Analisis In Silico Potensi Hesperidin sebagai Inhibitor Main Protease (Mpro) Pada SARS CoV-2 dan Reseptor Angiotensin Converting Enzyme-2 (ACE-2). Jurnal Kedokteran Raflesia, 9(2), 61–70. https://doi.org/10.33369/juke.v9i2.33465
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References

  1. Tang D, Comish P, Kang R. The hallmarks of COVID-19 disease. PLoS Pathog [Internet]. 2020;16(5):1–24. Available from: http://dx.doi.org/10.1371/journal.ppat.1008536.
  2. Satuan Tugas Penanganan COVID-19. No Title [Internet]. 2021 [cited 2021 Apr 24]. Available from: https://covid19.go.id/
  3. Fakih TM, Dewi ML. UTAMA ( Mpro ) SEBAGAI MAKROMOLEKUL TARGET INHIBITOR NOVEL CORONAVIRUS 2019 ( SARS-CoV-2 ) SECARA IN SILICO. 2020;3(2):84–91.
  4. Towler P, Staker B, Prasad SG, Menon S, Ryan D, Tang J, et al. Native Human Angiotensin Converting Enzyme-Related Carboxypeptidase (ACE2) [Internet]. www.rcsb.org. 2004. Available from: https://www.rcsb.org/structure/1R4l
  5. Bellavite P, Donzelli A. Hesperidin and SARS-CoV-2: New light on the healthy function of citrus fruits. Antioxidants. 2020;9(8):1–18.
  6. Yunita E, Kurniati T, Sipriyadi, Melati P, Lestari N. Aktivitas Antioksidan Ekstrak Jeruk Kalamansi (Citrus microcarpa), Jeruk Gerga (Citrus Reticulate) dan Buah Mangrove (Sonneratia alba) Dari Provinsi Bengkulu. Nat Penelit Pengelolaan Sumberd Alam dan Lingkung. 2021;10(1):253–61.
  7. Yunita E, Kurniati T, Rosa FL, Melati P, Lestari N. Short Communication: Analysis of detected metabolites compounds from the crude extract of Rimau Gerga Lebong oranges fruit (Citrus reticulata ‘RGL’) using LC-QTOF-MS/MS. Biodiversitas. 2022;23(7):3778–83.
  8. Khaerunnisa S, Suhartati, Awaluddin R. Penelitian IN SILICO Untuk Pemula. Airlangga University Press; 2020.
  9. Yang K, Liu W. Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI4 [Internet]. 2020. Available from: https://www.rcsb.org/structure/7JQ1
  10. Lipinski CA, Lombardo F, Dominy BW, Feeney PJ. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev. 2001;64(SUPPL.):4–17.
  11. Bhowmik D, Nandi R, Prakash A, Kumar D. Evaluation of flavonoids as 2019-nCoV cell entry inhibitor through molecular docking and pharmacological analysis. Heliyon. 2020;7(8).
  12. Vinsiah R, Fadhillah F. Studi Ikatan Hidrogen Sistem Metanol-Metanol dan Etanol-Etanol dengan Metode Molekular Dinamik. Sainmatika J Ilm Mat dan Ilmu Pengetah Alam. 2018;15(1):14.
  13. S, Sarmah S, Lyndem S, Singha Roy A. An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study. J Biomol Struct Dyn [Internet]. 2020;0(0):1–11. Available from: https://doi.org/10.1080/07391102.2020.1763201.
  14. Koentjoro MP, Donastin A, Prasetyo EN. Potensi Senyawa Bioaktif Tanaman Kelor Penghambat Interaksi Angiotensin-Converting Enzyme 2 Pada Sindroma Sars-Cov-2. J Bioteknol Biosains Indones. 2020;7(2):259–70.
  15. Hoffmann M, Kleine-Weber H, Schroeder S, Krüger N, Herrler T, Erichsen S, et al. SARS-CoV-2 Cell Entry Depends on ACE2 and TMPRSS2 and Is Blocked by a Clinically Proven Protease Inhibitor. Cell. 2020;181(2):271-280.e8.
  16. Yudi Utomo R, Meiyanto E. Revealing the Potency of Citrus and Galangal Constituents to Halt SARS-CoV-2 Infection. 2020;2(March):1–8. Available from: www.who.int;