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Rapid prediction of possible inhibitors for SARS-CoV-2 main protease using docking and FPL simulations
RSC Advances Số 53, năm 2020 (Tập 10, trang 31991-31996)
ISSN: 20462069
ISSN: 20462069
DOI: 10.1039/d0ra06212j
Tài liệu thuộc danh mục: Scopus
Article
English
Từ khóa: Autodock vinas; Correlation coefficient; Global health; Glycyrrhizin; Molecular docking; Potential inhibitors; Wuhan , China; Forecasting
Tóm tắt tiếng anh
Originating for the first time in Wuhan, China, the outbreak of SARS-CoV-2 has caused a serious global health issue. An effective treatment for SARS-CoV-2 is still unavailable. Therefore, in this study, we have tried to predict a list of potential inhibitors for SARS-CoV-2 main protease (Mpro) using a combination of molecular docking and fast pulling of ligand (FPL) simulations. The approaches were initially validated over a set of eleven available inhibitors. Both Autodock Vina and FPL calculations produced consistent results with the experiments with correlation coefficients ofRDock= 0.72 ± 0.14 andRW= −0.76 ± 0.10, respectively. The combined approaches were then utilized to predict possible inhibitors that were selected from a ZINC15 sub-database for SARS-CoV-2 Mpro. Twenty compounds were suggested to be able to bind well to SARS-CoV-2 Mpro. Among them, five top-leads areperiandrin V,penimocycline,cis-p-Coumaroylcorosolic acid,glycyrrhizin, anduralsaponin B. The obtained results could probably lead to enhance the COVID-19 therapy. © The Royal Society of Chemistry 2020.