In Chinese herbal medicine, the use of Zodia has been known to be able to cure various diseases caused by viruses, namely common cold, influenza, measles, mumps, rubella, respiratory, encephalitis, meningitis, herpes, and hepatitis. On the other hand, isolation of active compounds can be done in a conventional way, but with the role of computing it can predict the activity of hypothetical compounds, eliminate compounds that have low activity, and look for ligands that show a geometric match and an energy match. SARS-Cov2 is able to bind to ACE2 receptors, causing an immunological response that leads to the elimination of the virus from the body. One way to inhibit the binding of viruses with ACE2 receptors is to provide resistance to the surface of ACE2. It aims to make the ACE2 receptor no longer specific to SARS-Cov2.

This study aims to conduct virtual screening of the active compound Zodia which acts as an ACE2 inhibitor in silico. The in silico test is carried out by the molecular docking method of a candidate drug with a selected receptor. In silico testing requires a validated protocol to identify compounds as ligands for receptors. The name of the active compound obtained is then entered into the NCBI web database to obtain information in the form of canonical SMILES data. The active compounds from Zodia used in this study are 2,4-Dimethyl-2,4-Heptadienal and D-Alpha-Tocopherol. As a control are drugs that act as antivirals, namely Lopinavir, Oseltamivir, and Ritonavir and Ligand RX34 which are ACE2 receptor inhibitors. Data is saved in .pdb format and displayed on PyRx and LigPlot. Canonical SMILES data is directed to the Swiss Target web server to determine the target of the compound. Molecular docking test is carried out using a PyRx device to determine the occurrence of bonding activities between active compounds with ACE2 receptors. Test results in the form of hydrogen bonding data, the binding location at the active side of the receptor, and the amino acid that is the binding site are analyzed from the Ligplot.

From the research results it is known that the two active compounds contained in Zodia are capable of binding to ACE2 receptors with binding energy at 2,4-Dimethyl-2,4-Heptadienal of -5.5 kcal / mol and D-Alpha-Tocopherol of -7.6 kcal / mol. The binding energy of the two compounds in Zodia is not as good as in the standard ligand and antiviral drug, but both of these compounds have the potential to be ACE2 receptor inhibitors.