Pub. Date : 2021 Jan
PMID : 33520633
2 Functional Relationships(s)Download |
Sentence | Compound Name | Protein Name | Organism |
| 1 | In-silico drug repurposing study: Amprenavir, enalaprilat, and plerixafor, potential drugs for destabilizing the SARS-CoV-2 S-protein-angiotensin-converting enzyme 2 complex. | Enalaprilat | angiotensin converting enzyme 2 | Homo sapiens |
| 2 | Using umbrella sampling molecular dynamics simulations, the binding energy of SP with ACE2 (-29.58 kcal/mol) without ligands, and in complex with amprenavir (-20.13 kcal/mol), enalaprilat (-23.84 kcal/mol), and plerixafor (-19.72 kcal/mol) were calculated. | Enalaprilat | angiotensin converting enzyme 2 | Homo sapiens |