Molecular Docking and Interaction Analysis of Propolis Compounds Against SARS-CoV-2 Receptor

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.