SÀNG LỌC ẢO CÁC HỢP CHẤT TỰ NHIÊN TIỀM NĂNG ỨC CHẾ PROTEASE CHÍNH CỦA SARS-CoV-2 TỪ BÀI THUỐC XÔNG DƯỢC LIỆU CỔ TRUYỀN BẰNG PHƯƠNG PHÁP GẮN KẾT PHÂN TỬ 

Summary

Main protease, also known as 3-chymotrypsin-like protease, is required to process polyproteins into mature nonstructural proteins that are essential for transcription and replication of SARS-CoV-2. Our study performed virtual screening for potential compounds, from nine herbal medicine using in traditional herbal steam therapy, that could inhibit the main protease of SARS-CoV-2, using molecular docking method. The results suggested that several compounds could reversibly bind with the active site of this protease and could inhibit both the wild type and the C145A mutation, thereby serving the basis for the discovery of new active compounds that could be applied to the treatment of COVID-19.

Keywords: SARS-CoV-2, main protease, traditional medicine, herbal steam bath, virtual screening, molecular docking.

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