ACE2 and Mpro in the pathology of SARS-CoV-2 show great potential in developing COVID-19 drugs as therapeutic targets, due to their roles as the “gate” of viral entry and viral reproduction. Of the many potential compounds for ACE2 and Mpro inhibition, α-mangostin is a promising candidate. Unfortunately, the potential of α-mangostin as a secondary metabolite with the anti-SARS-CoV-2 activity is hindered due to its low solubility in water. Other xanthone isolates, which also possess the xanthone core structure like α-mangostin, are predicted to be potential alternatives to α-mangostin in COVID-19 treatment, addressing the low drug-likeness of α-mangostin. This study aims to assess the potential of xanthone derivative compounds in the pericarp of mangosteen (Garcinia mangostana L.) through computational study. The study was conducted through screening activity using molecular docking study, drug-likeness prediction using Lipinski’s rule of five filtration, pharmacokinetic and toxicity prediction to evaluate the safety profile, and molecular dynamic study to evaluate the stability of formed interactions. The research results showed that there were 11 compounds with high potential to inhibit ACE2 and 12 compounds to inhibit Mpro. However, only garcinone B, in addition to being indicated as active, also possesses a drug-likeness, pharmacokinetic, and toxicity profile that was suitable. The molecular dynamic study exhibited proper stability interaction between garcinone B with ACE2 and Mpro. Therefore, garcinone B, as a xanthone derivative isolate compound, has promising potential for further study as a COVID-19 treatment as an ACE2 and Mpro inhibitor.

Background: Diabetes mellitus (DM) type 2 is a metabolic disorder that needs special attention because it can damage several organs if the severity increases. One of the treatments for diabetes mellitus (DM) type 2 is by inhibiting Dipeptidyl peptidase 4 (DPP-IV) with vildagliptin to prolong the hypoglycemic effect of GLP-1 and GIP. Objective: In the search for candidate compounds as new antidiabetic compounds, an in silico test with molecular docking was carried out to predict the antidiabetic activity of 10 Moringa oleifera Lam (MO) plant compounds at the DPP-IV receptor (PDB ID: 6B1E). Method: The study was conducted using the molecular docking method. Result: Validation of the vildagliptin DPP-IV ligand obtained free energy values of -9.27 kcal/mol and RMSD 1.49 Å (RMSD < 2 Å), then tested with 10 test compounds obtained 8 test compounds that have the potential to be antidiabetic. Conclusion: Serpentine compounds have better potential as an antidiabetic drug than other target compounds because they have the closest Gibbs energy (∆G) value to the natural ligand of Vidaglibtin, which is -7.90 kcal/mol. This value is still lower than the free energy of vildagliptin, which is -9.37 kcal/mol. Therefore further testing is needed to ensure the potential of the compound as a candidate for antidiabetic drugs.