Pub. Date : 2022 Apr
PMID : 33183178
3 Functional Relationships(s)Download |
Sentence | Compound Name | Protein Name | Organism |
| 1 | In this study, an antiviral drug- Remdesivir (RdRp inhibitor) and Darunavir (Mpro inhibitor) are used as reference drugs. | remdesivir | ORF1a polyprotein;ORF1ab polyprotein | Severe acute respiratory syndrome coronavirus 2 |
| 2 | Besides, to assess the stability, MD simulations studies were performed along with reference inhibitors for Mpro (Darunavir) and RdRp (Remdesivir). | remdesivir | ORF1a polyprotein;ORF1ab polyprotein | Severe acute respiratory syndrome coronavirus 2 |
| 3 | Binding free energy calculations (MM-PBSA) revealed the estimated value (DeltaG) of Mpro_Darunavir; Mpro_Mulberroside E; RdRp_Remdesivir and RdRp_Emblicanin A were -111.62 +- 6.788, -141.443 +- 9.313, 30.782 +- 5.85 and -89.424 +- 3.130 kJmol-1, respectively. | remdesivir | ORF1a polyprotein;ORF1ab polyprotein | Severe acute respiratory syndrome coronavirus 2 |