Browsing by Author "Khatami, Fajri"

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    Analisis Molecular Docking Diterpen Kuinon terhadap Reseptor Covid-19
    (2020-08) Khatami, Fajri; Teruna, Hilwan Yuda
    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. An enzyme that was important in mediating replication and transcription of SARS-CoV-2 was the main protease (Mpro). This study aims to discover compounds that could inhibit the main Mpro of covid-19, through the study of molecular docking of diterpenoid abieten derivatives on PDB ID : 6LU7. The molecular docking study was carried out using Autodock4 software and visualized using PyMOL and Discovery studio. The results of the method validation or redocking showed a Root Mean Square Deviation (RMSD) valued was 1.85 Å. 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. These results indicate the 6-acetyl7-hydroxyroileanone and 7-hydroxyroileanone compounds have a stronger affinity for the main protease enzyme (Mpro) compared to the original ligand which have binding energy of -7.39 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).