Molecular docking approach of natural compound from herbal medicine in java against severe acute respiratory syndrome coronavirus-2 receptor

BACKGROUND: Indonesia’s diversity of natural resources presents an intriguing opportunity for the exploration of potential herbal medicines. Numerous compounds, both purified and crude, have been reported to exhibit antiviral activity. The angiotensin-converting enzyme 2 (ACE-2) receptor may be a therapeutic target for severe acute respiratory syndrome coronavirus (SARS-CoV-2) infection. We used a search engine to search for herbal medicines with ACE-2 inhibitory activity to predict the potential inhibition of natural compounds (i.e., theaflavin, deoxypodophyllotoxin, gallocatechin, allicin, quercetin, annonamine, Curcumin, 6-gingerol, and cucurbitacin B) to SARS-CoV2–ACE-2 complex. AIM: This research conducted to search potential compound against COVID-19 receptor. METHODS: We performed molecular docking analysis using the ACE-2 receptor protein target from Protein Data Bank. Protein stabilization was carried out to adjust to the body’s physiology, carried out using Pymol by removing water atoms and adding hydrogen atoms. Ligands of active compounds from natural resources were selected and downloaded from the PubChem database, then optimized by Pymol software. RESULTS: The complexes of the tested ligands compounds and ACE-2 receptors, which have a bond strength smaller than the control, were selected for analysis. It was discovered in this study that the aflavin, deoxypodophyllotoxin, gallocatechin, curcumin, and cucurbitacin B had a higher bond affinity than the control ligands XX5. This binding pocket interaction is also the same for all ligands. CONCLUSION: It is hoped that this study would serve as a starting point for future research into possible treatment candidates for SARS-CoV-2.