Pub. Date : 2021 Oct
PMID : 32762411
3 Functional Relationships(s)Download |
Sentence | Compound Name | Protein Name | Organism |
1 | Polyphenols having proper drug-likeness properties and two repurposed drugs (lopinavir and darunavir; having binding affinity -7.3 to -7.4 kcal/mol) were docked against SARS CoV-2 Mpro to study their binding properties. | Darunavir | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
2 | Molecular dynamic simulations (100 ns) revealed that all Mpro-polyphenol complexes are more stable, conformationally less fluctuated; slightly less compact and marginally expanded than Mpro-darunavir/lopinavir complex. | Darunavir | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
3 | Molecular dynamic simulations (100 ns) revealed that all Mpro-polyphenol complexes are more stable, conformationally less fluctuated; slightly less compact and marginally expanded than Mpro-darunavir/lopinavir complex. | Darunavir | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |