Abstract:
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).
