Title : In silico prediction of potential inhibitors for the main protease of SARS-CoV-2 using molecular docking and dynamics simulation based drug-repurposing.

Pub. Date : 2020 Sep

PMID : 32561274






3 Functional Relationships(s)
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Protein Name
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1 The recently concluded alpha-ketoamide ligand-bound X-ray crystal structure of SARS-CoV-2 Mpro (PDB ID: 6Y2F) from Zhang et al. alpha-ketoamide NEWENTRY Severe acute respiratory syndrome-related coronavirus
2 Molecular docking studies revealed that among the 77 drugs, screened top ten drugs shows good binding affinities, whereas the top three drugs: Lopinavir-Ritonavir, Tipranavir, and Raltegravir were undergone for molecular dynamics simulation studies for their conformational stability in the active site of the SARS-CoV-2 Mpro protein. lopinavir-ritonavir drug combination NEWENTRY Severe acute respiratory syndrome-related coronavirus
3 Molecular docking studies revealed that among the 77 drugs, screened top ten drugs shows good binding affinities, whereas the top three drugs: Lopinavir-Ritonavir, Tipranavir, and Raltegravir were undergone for molecular dynamics simulation studies for their conformational stability in the active site of the SARS-CoV-2 Mpro protein. Raltegravir Potassium NEWENTRY Severe acute respiratory syndrome-related coronavirus