Analisis Molecular Docking Senyawa Garcinia Mangostana L Sebagai Kandidat Anti SARS-CoV-2
DOI:
https://doi.org/10.25077/jfu.11.1.82-88.2022Abstract
Penelitian ini bertujuan untuk mengetahui potensi dari senyawa-senyawa alami Garcinia mangostana L. atau kulit manggis sebagai kandidat anti-SARS-CoV-2 dengan menghambat main protease (MPro) COVID-19. Dalam penelitian ini digunakan metode molecular docking dengan program Autodock Vina dan di-visualisasi-kan dengan program Discovery Studio. Kemampuan inhibitor dinilai berdasarkan energi bebas ikatan (ΔG), Konstanta inhibisi (Ki), kompleks ligan-reseptor dan ikatan hidrogen. Validasi dilakukan dengan re-docking ligan alami X77 terhadap protein target (6W63) dengan hasil RMSD 1.082 Å. Simulasi docking dari 3 ligan uji diperoleh 1 senyawa dengan afinitas terbaik yang menghasilkan ΔG = -7.8 kcal/mol dan Ki = 1,91 µM. Berdasarkan hasil penelitian, diantara ligan uji senyawa beta-mangostin paling berpotensi sebagai kandidat anti-SARS-CoV-2 dengan afinitas terbaik.References
Cubuk, H. dan Ozbil, M. (2020) “Comparison of Clinically Approved Molecules on SARS-CoV-2 Drug Target Proteins: A Molecular Docking Study.†doi: 10.26434/chemrxiv.12090828.v1.
Devaux, C. A. et al. (2020) “New insights on the antiviral effects of chloroquine against coronavirus: what to expect for COVID-19?,†International Journal of Antimicrobial Agents, 55(5). doi: 10.1016/j.ijantimicag.2020.105938.
Ferwadi, S., Gunawan, R. dan Astuti, W. (2017) “Studi Docking Molekular Senyawa Asam Sinamat Dan Derivatnya Sebagai Inhibitor Protein 1J4X Pada Sel Kanker Serviks,†Jurnal Kimia Mulawarman, 14(2), hal. 85–90. Tersedia pada: http://jurnal.kimia.fmipa.unmul.ac.id/index.php/JKM/article/view/401/307.
Mardiana, L. dan PS, T. P. (2012) Ramuan & Khasiat Kulit Manggis. Penebar Swadaya Grup. Tersedia pada: https://books.google.co.id/books?id=7QN8CgAAQBAJ.
Ren, J., Zhang, A.-H. dan Wang, X.-J. (2020) “Traditional Chinese medicine for COVID-19 treatment,†Pharmacological Research, 155, hal. 104743. doi: 10.1016/j.phrs.2020.104743.
Suryani, Y. et al. (2018) “Insilico docking studies of daidzeion compounds as selective estrogen receptor modulator ( SERMS ) breast cancer,†03009, hal. 1–5.
Utami, W. et al. (2020) “Molecular Docking Studies of SARS-Cov-2 Mainprotease Potential Inhibitors.†Tersedia pada: https://www.researchsquare.com/article/rs-48443/latest.pdf.
Wu, C. et al. (2020) “Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods,†Acta Pharmaceutica Sinica B, 10(5), hal. 766–788. doi: 10.1016/j.apsb.2020.02.008.
Downloads
Additional Files
Published
How to Cite
Issue
Section
License
Copyright (c) 2021 Jurnal Fisika Unand
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
Please find the rights and licenses in JFU (Jurnal Fisika Unand).
1. License
The non-commercial use of the article will be governed by the Creative Commons Attribution license as currently displayed on Creative Commons Attribution-NonCommercial 4.0 International License.
2. Authors Warranties
The author warrants that the article is original, written by stated author(s), has not been published before, contains no unlawful statements, does not infringe the rights of others, is subject to copyright that is vested exclusively in the author and free of any third party rights, and that any necessary written permissions to quote from other sources have been obtained by the author(s).
3. User Rights
JFU's spirit is to disseminate articles published are as free as possible. Under the Creative Commons license, JFU permits users to copy, distribute, display, and perform the work for non-commercial purposes only. Users will also need to attribute authors and JFU on distributing works in the journal.
4. Rights of Authors
Authors retain the following rights:
- Copyright, and other proprietary rights relating to the article, such as patent rights,
- The right to use the substance of the article in future own works, including lectures and books,
- The right to reproduce the article for own purposes, provided the copies are not offered for sale,
- The right to self-archive the article.
5. Co-Authorship
If the article was jointly prepared by other authors, the signatory of this form warrants that he/she has been authorized by all co-authors to sign this agreement on their behalf, and agrees to inform his/her co-authors of the terms of this agreement.
6. Termination
This agreement can be terminated by the author or JFU upon two months notice where the other party has materially breached this agreement and failed to remedy such breach within a month of being given the terminating partys notice requesting such breach to be remedied. No breach or violation of this agreement will cause this agreement or any license granted in it to terminate automatically or affect the definition of JFU.
7. Royalties
This agreement entitles the author to no royalties or other fees. To such extent as legally permissible, the author waives his or her right to collect royalties relative to the article in respect of any use of the article by JFU or its sublicensee.
8. Miscellaneous
JFU will publish the article (or have it published) in the journal if the articles editorial process is successfully completed and JFU or its sublicensee has become obligated to have the article published. JFU may conform the article to a style of punctuation, spelling, capitalization, referencing and usage that it deems appropriate. The author acknowledges that the article may be published so that it will be publicly accessible and such access will be free of charge for the readers.
