ABSTRACT
Herbal medicine is a conventional medicinal option for many people, particularly in developing countries, to cure diseases, including severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Propolis is one of the popular herbal medicine which has various health benefits, particularly antiviral activity. In this molecular docking study, our investigation examined 25 kinds of Propolis to bind SARS-CoV-2 protein with the main targets of ACE-2 and MPro receptors. Propolis ligands were downloaded from PubChem, ACE-2, and MPro receptors from Protein Data Bank. Both ligands and targets were optimized by PyMOL. The pharmacokinetics and toxicity analysis was conducted using OSIRIS software. Molecular docking was done using PyRx 0.9, and its binding interaction was visualized by Discovery Studio. There were two compounds with the strongest interactions with ACE-2 and MPro receptors: Kaemferol and Abietic acid. Pharmacokinetic analysis revealed that these drugs have good phar-macokinetic properties. However, the findings of toxicity tests indicated that Kaempferol has the potential to be mutagenic. Kaempferol and Abietic acid compounds bind to Mpro and ACE-2 receptors and could be used to treat SARS-CoV 2 infection. However, further study on the efficacy and toxicity of this compound is required before it may be administered to humans. © 2022, Brawijaya University. All rights reserved.
ABSTRACT
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.