Authors: Hashem HE.
DOI: 10.14744/ejmo.2020.36102
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
Source: https://www.ejmo.org/10.14744/ejmo.2020.36102/
Archive: https://archive.is/CX1mj
