期刊
EURASIAN JOURNAL OF MEDICINE AND ONCOLOGY
卷 4, 期 3, 页码 196-200出版社
KARE PUBL
DOI: 10.14744/ejmo.2020.36102
关键词
Honeybee; molecular docking; Mpro inhibition; propolis; SARS-CoV-2; structure-activity relationship
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 Schrodinger Maestro v10.1 software (Schrodinger 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.
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