MOLECULAR DOCKING STUDY BETWEEN 3 THAI MEDICINAL PLANTS COMPOUNDS AND COVID-19 THERAPEUTIC PROTEIN TARGETS: SARS-COV-2 MAIN PROTEASE, ACE-2, AND PAK-1

Objective: The present study aimed to evaluate those 3 compounds among 122 Thai natural products by using a molecular docking approach to inhibit Main Protease (Mpro) of SARS-CoV-2 (PDB code: 6Y2F), Angiotensin Converting Enzyme (ACE)-2 (PDB code: 1R4L), and PAK-1 kinase (PDB code: 5DEW). Methods: The evaluation was performed on the docking scores calculated using AutoDock Vina as a docking engine and interaction profile analysis through 2-dimensional visualization using LigPlot+. The determination of the docking score was done by selecting the conformation of the ligand that has the lowest binding free energy (best pose). Result: The results of this study indicate that overall, Panduratin A has the best affinity in inhibiting the main protease of SARS-CoV-2, ACE-2, and PAK-1 compared to other compounds. Conclusion: The three thai medicinal plants compound has the potential to be developed as specific therapeutic agents against COVID-19

PRELIMINARY STUDY FOR COVID-19 DRUG DISCOVERY OF 30 PHYTOCHEMICAL COMPOUNDS FROM TETRAGONULA SP. PROPOLIS AS PAK1 INHIBITOR THROUGH MOLECULAR DOCKING

Objective: This study aims to evaluate 30 phytochemical compounds from Tetragonula sp. propolis as a PAK1 inhibitor using molecular docking. Methods: Thirty propolis compounds were initially confirmed before docking to comply with Lipinski rules. This simulation was performed against PAK1 using AutodockVina, while interaction profile visualization was conducted between the ligand and receptor through Ligplot+and PyMol. Results: Based on the docking score, inhibition constants, and interaction profile analyses, glyurallin B, glyasperin A, and broussoflavonol F were found to be the most potent compounds used as PAK1 inhibitors. According to several literature studies, the propolis compounds were synergistic, leading to adequate collective utilization. Conclusion: These results implicated the potentials of Tetragonula sp. propolis as a therapeutic agent against COVID-19; however, further studies are still needed

THE ROLE OF PROPOLIS TETRAGONULA SP. IN OXIDATIVE STRESS AND ITS PROTECTIVE EFFECT AGAINST UV RADIATION ON CELLS

Objective: This report presents a study the anti-oxidant properties of propolis wax from Tetragonula sp. bees by evaluating the protection ability of propolis towards cells from ultraviolet (UV) exposure. The next evaluation was using a literature study and LC-MS (Liquid Chromatography-Mass Spectrometry) to find compounds in propolis that are responsible for anti-oxidative stress activity. Methods: HEK 293T (Human Embryonic Kidney 293 T) and fibroblast cells line were used. Four tests were performed on the cells, namely: cell proliferation assay using water-soluble tetrazolium salt (WST-8); lactate dehydrogenase (LDH), and free radicals produced on cells test by measuring fluorescence intensity produced by dichlorofluorescein; cell viability through observation using fluorescence microscope on cells stained with Hoechst and propidium iodide (PI); and reactive oxygen assay (ROS) Assay. Before UV exposure, propolis wax was added to the cells in different concentrations. The authors also analyzed the component in propolis wax using LC-MS. Results: Based on this assessment, it was found that propolis wax successfully protects the cells against UV-induced free radicals’ formation by maintaining the cell proliferation rate, reducing the free radicals produced after UV exposure, and decreasing the number of cell death. Nevertheless, we found that a greater concentration of propolis wax tends to be toxic to the cells. While on the LC-MS results obtained about 83 compounds, in which 35 of them are flavonoid and polyphenols derived compounds with antioxidant properties. Conclusion: Based on these findings, propolis wax produced Tetragonula sp. can be used as a potential alternative treatment of anti-oxidative stress and anti-free radicals