MOLECULAR DOCKING STUDY OF FLAVONOID COMPOUNDS AS ANTIVIRUS SARS-COV-2

• Main Author: Rizki Surgawan, Ridwan
• Format: Final Project
• Language: Indonesia
• Subjects: Kimia
• Online Access: https://digilib.itb.ac.id/gdl/view/63034
• Institution: Institut Teknologi Bandung

COVID-19 (Corona Virus Disease 2019) is a disease caused by infection with the SARS-CoV-2 (Severe Acute Respiratory Syndrome Coronavirus 2) virus. Currently no antiviral for SARS-CoV- 2 has been found. This virus has similar properties to the SARS-CoV virus so that several compounds that play a role in inhibiting the entry process of the SARS-CoV virus can be tested against the SARS-CoV-2 virus. One of the enzymes responsible for the entry of the SARS-CoV- 2 virus is ACE2 (Angiotensin Corventing Enzyme 2). Several compounds that have interactions with ACE2 are thought to be candidates for SARS-CoV-2 antivirals. However, testing all compounds one by one in the laboratory will have an impact on the environment, economy or social so that it is necessary to apply the principle of green chemistry. One technique that can be done is to use molecular docking. With molecular docking, it is hoped that the number of possible compounds to be synthesized and tested will be less so that it will minimize the impact of losses in environmental or economic aspects. One group of compounds that have the potential to be antiviral for SARS-CoV-2 are flavonoids. Flavonoids have pharmacological activity so that they have potential as SARS-CoV-2 antiviral. In this research, a molecular docking study was conducted on 42 flavonoid derived compounds from 6 flavonoid groups, namely: flavan-3-ol, flavanol, flavanonol, flavone, flavonol, isoflavone. The results of the docking score obtained and the residues of the ACE2 enzyme that interacted with hydrogen or hydrophobicity were compared with the natural ligand of the ACE2 enzyme, the ligand MLN-4760. There were 14 flavonoid- derived compounds that had the same or more negative docking score¬ than the MLN-4760 ligand. Based on the results of the analysis of the structure and interaction of the ACE2 enzyme residue, it was found that the position of the hydroxy groups at C5 and C3' affects the docking score and the presence of glycoside groups can cause the docking score to become more negative.