IN Silico Approach of Some Selected Honey Constituents as SARS-CoV-2 Main Protease (COVID-19) Inhibitors

Abstract

Objectives: The emergence and spread of severe acute respiratory syndrome–coronavirus 2 (SARS-CoV-2), the virus that causes coronavirus disease 2019 (COVID-19), led researchers around the world to study the crystal structure of the main protease (Mpro), 3-chymotrypsin-like cysteine protease, which is an essential enzyme for processing polyproteins. Inhibition of this key activity in the life cycle of the virus is a target in the scientific search for a drug to overcome this disease. Honeybee products have demonstrated antiviral and other beneficial properties that could prove useful in this effort. Methods: A molecular modeling approach was used to evaluate the activity of 6 active honeybee product compounds for the ability to inhibit the SARS-CoV-2 Mpro using Schrödinger Maestro v10.1 software (Schrödinger LLC, New York, NY, USA). Results: All 6 of the ligands demonstrated good binding affinity with the receptor in different ways. Four compounds had strong binding affinity with a good glide score and may inhibit the SARS-CoV-2 Mpro and replication of the virus. Conclusion: Honeybee product constituents may provide an effective ligand for SARS-CoV-2 Mpro inhibition and may be valuable in the search for COVID-19 therapeutic drugs. Keywords: Honeybee, molecular docking, Mpro inhibition, propolis, SARS-CoV-2, structure-activity relationship