Please use this identifier to cite or link to this item: https://dspace.ctu.edu.vn/jspui/handle/123456789/47814
Nhan đề: Initial study on SARS-COV-2 main protease inhibition mechanism of some potential drugs using molecular docking simulation
Tác giả: Pham, Minh Quan
Le, Thi Thuy Huong
Tran, Quoc Toan
Ngo, Son Tung
Nguyen, Trong Dan
Tran, Thi Thuy Thuy
Nguyen, Manh Cuong
Pham, Quoc Long
Từ khoá: COVID-19
SARS-CoV-2
Autodock4
Protease inhibitor
Molecular docking
Năm xuất bản: 2020
Tùng thư/Số báo cáo: Vietnam Journal of Science and Technology;Vol. 58, No. 06 .- P.P.665-675
Tóm tắt: The infection by the new coronavirus SARS-CoV-2 (called as COVID-19 disease) is a worldwide emergency, however, there is no antiviral treatment or vaccine to date. 3C like protease (3CLpro) is the main protease of SARS-CoV-2 that involved in the process of translation of the polypeptide from the genomic RNA to protein components, which are required for virus replication. The crystal structure of this protease has been rapidly resolved and made publicly in the Protein Data Bank recently. Many efforts have been conducted by scientists including the use of several commercial medicines that are known for treatment of HIV and anti malarial/antibiotic such as arbidol, chloroquine, hydroxychloroquine, azithromycin, darunavir, remdesivir and lopinavir/ritonavir. These drugs exhibited significant efficacy in clinical, however, the understanding at atomic level of how these compounds prevent SARS-CoV-2 protease is still lacking. Therefore, in this context docking protocol was employed to rapidly estimate the binding affinity and binding pose of six drugs on the main protease of SARS-CoV-2 virus. The obtained results might help to shed light on the interaction mechanism of these compounds toward the protein, and thus suggesting an efficient approach to drug discovery and treatments.
Định danh: https://dspace.ctu.edu.vn/jspui/handle/123456789/47814
ISSN: 2525-2518
Appears in Collections:Vietnam journal of science and technology

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