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Studi Molecular Docking Senyawa Diterpen Abieten Terhadap Enzim Protease Utama (Mpro) Virus Corona

Coronavirus disease or Covid-19 is a disease caused by a new type of corona virus, SARS-CoV-2. This disease first appeared in Wuhan, China and has now become a pandemic in the world. This study aims to find compounds that have the potential to inhibit the main protease enzyme (Mpro) of the corona virus (PBD ID: 6LU7 and 2GTB) through a computational molecular docking modeling approach to terpenes abieten derivatives. The molecular docking study was carried out using Autodock4 software and visualized using PyMOL and Discovery studio. Validation of the docking program was carried out by re-docking the natural ligands back into the active site of the enzyme and observations showed good accuracy with a Root Mean Square Deviation (RMSD) value of 1.85 Å for the 6LU7 enzyme and 1.92 Å for the 2GTB enzyme. The molecular docking study of 3 derivatives of diterpenoid abieten (6-acetyl7-hydroxyroileanone, 7-hydroxyroileanone and another abieten (CH-6)) showed the binding energy values were -9.07; -8.22 and 7.94 kcal/mol, for enzyme 2GTB showed the binding energy values were -9,54; -9,14; -8,26 kcal/mol. These results indicate the 6-acetyl7-hydroxyroileanone and 7-hydroxyroileanone compounds have a stronger affinity for the main protease enzyme (Mpro) and the main peptidase enzyme compared to the original ligand which have binding energy of -7.38 and -7,97 kcal/mol. In addition, the type of hydrogen bond in 6-acetyl7-hydroxyroileanone has 6 bonds which were same as the hydrophilic bond in the native ligand. This research predicted that the 6-acetyl7-hydroxyroileanone compound can be used as an inhibitor of the Covid-19 main protease enzyme (Mpro) and main peptidase enzyme SARS-CoV that has strained previously.

Ketersediaan
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Perpustakaan Universitas Riau 03 02. 120 (0031)
03 02. 120 (0031)
Tersedia
Informasi Detail
Judul Seri
-
No. Panggil
03 02. 120 (0031)
Penerbit
Pekanbaru : Universitas Riau – FMIPA – Kimia.,
Deskripsi Fisik
xiii, 42 hlm.: ill.: 29 cm
Bahasa
Indonesia
ISBN/ISSN
-
Klasifikasi
03 02. 120 (0031)
Tipe Isi
-
Tipe Media
-
Tipe Pembawa
-
Edisi
-
Subjek
KIMIA
Info Detail Spesifik
-
Pernyataan Tanggungjawab
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Tidak tersedia versi lain

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