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Submitted
March 29, 2021
Accepted
September 6, 2021
Published
December 30, 2023
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Abstract

Background: Many natural and synthetic treatments are used to help the COVID-19 (Coronavirus Disease 2019) patient's recovery, but the effectiveness of inhibiting this virus still needs to be studied further.
Objective: To predict whether chondroitin sulfate compounds in sea cucumbers have antiviral activity in COVID-19.
Methods: The antiviral activity of chondroitin sulfate was tested on COVID-19 based on its interaction with the 6LU7 and 2GTB proteins, which are the main proteases (M pro) found in COVID-19, using the molecular docking method in silico. The research stages were the preparation of the 6LU7 and 2GTB protein structure databases, the preparation and optimization of the 3D chondroitin sulfate structure using the Biovia Discovery Studio application, and the validation of the molecular docking and chondroitin sulfate docking methods on the 6LU7 and 2GTB proteins using the Autodock 4.2 application.
Results: Chondroitin sulfate has a higher affinity and forms hydrogen bonds with 6LU7 protein with an affinity value for the 6LU7 receptor (-9.5 kcal/mol) with RMSD I.b. (0.000) and RMSD u.b. (0.000) compared to 2GTB protein, which has a lower affinity, namely the affinity value of the 2GTB receptor (-7.7 kcal/mol) with RMSD I.b. (0.000) and RMSD u.b. (0.000).
Conclusion: Based on the results of molecular docking studies, chondroitin sulfate has potential as an antiviral activity because it has affinity with 6LU7 and 2GTB proteins, which can inhibit the infection pathway of the COVID-19 virus.
Keywords: COVID-19, chondroitin sulfate, 6LU7 and 2GTB receptors, molecular docking


Intisari
Latar belakang: Banyak pengobatan secara alami atau pun sintetik yang digunakan untuk membantu kesembuhan pasien COVID-19 (Coronavirus Disease 2019) tetapi efektifitas dalam menghambat virus ini masih perlu untuk dikaji lebih dalam lagi.
Tujuan: Untuk memprediksi suatu hubungan aktivitas senyawa kondroitin sulfat pada teripang pasir sebagai antivirus pada COVID-19.
Metode: Dilakukan uji aktivitas kondroitin sulfat sebagai antivirus pada COVID-19 berdasarkan interaksinya pada protein 6LU7 dan 2GTB yang merupakan protease utama (M pro) yang ditemukan pada COVID-19, menggunakan metode molecular docking secara in silico. Tahapan penelitian yang dilakukan adalah penyiapan database struktur protein 6LU7 dan 2GTB, preparasi dan optimasi struktur 3D kondroitin sulfat menggunakan aplikasi Biovia Discovery Studio, serta validasi metode molecular docking dan docking kondroitin sulfat pada protein 6LU7 dan 2GTB menggunakan aplikasi Autodock 4.2.
Hasil: Kondroitin sulfat memiliki afinitas yang lebih tinggi dan membentuk ikatan hidrogen dengan protein 6LU7 dengan nilai afinitas untuk reseptor 6LU7 (-9.5 kcal/mol) dengan RMSD I.b. (0.000) dan RMSD u.b. (0.000) dibandingkan dengan protein 2GTB yang memiliki afinitas yang lebih rendah yaitu dengan nilai afinitas reseptor 2GTB (-7.7 kcal/mol) dengan RMSD I.b. (0.000) dan RMSD u.b. (0.000).
Kesimpulan: Berdasarkan hasil penelitian molecular docking, kondroitin sulfat memiliki potensi aktivitas sebagai antivirus karena memiliki afinitas dengan protein 6LU7 dan 2GTB yang mampu menghambat jalur infeksi virus COVID-19.
Kata kunci: COVID-19, kondroitin sulfat, reseptor 6LU7 dan 2GTB , molecular docking

Keywords

COVID-19 chondroitin sulfate 6LU7 and 2GTB receptors molecular docking

Article Details

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This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

Author Biographies

Mohamad Reski Manno, Program Studi Farmasi, Fakultas Farmasi Universitas Ahmad Dahlan, Indonesia

Pasca Sarjana Farmasi

Dwi Utami, Program Studi Farmasi, Fakultas Farmasi Universitas Ahmad Dahlan, Indonesia

Pasca Sarjana Farmasi

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