Pub. Date : 2021 Feb
PMID : 33457176
8 Functional Relationships(s)Download |
Sentence | Compound Name | Protein Name | Organism |
| 1 | Present study deals with in silico allosteric inhibition analysis of quercetin, against SARS-CoV-2-Mpro. | Quercetin | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
| 2 | Molecular docking of quercetin with Mpro revealed consistent binding of quercetin at a site other than active site in multiple runs, with the highest binding energy of - 8.31 kcal/mol, forming 6 H-bonds with residues Gln127, Cys128, Lys137, Asp289 and Glu290. | Quercetin | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
| 3 | Molecular docking of quercetin with Mpro revealed consistent binding of quercetin at a site other than active site in multiple runs, with the highest binding energy of - 8.31 kcal/mol, forming 6 H-bonds with residues Gln127, Cys128, Lys137, Asp289 and Glu290. | Quercetin | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
| 4 | Molecular dynamic simulation of 50 ns revealed high stability of Mpro-quercetin complex with RMSD values ranging from 0.1 to 0.25 nm. | Quercetin | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
| 5 | Moreover, native-Mpro and Mpro-quercetin complex conformations extracted at different time points from simulation trajectories were subjected to active site-specific docking with modelled substrate peptide (AVLQSGFR) by ZDOCK server. | Quercetin | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
| 6 | While substrate peptide remained intact when docked with Mpro-quercetin complex, also the binding energy of peptide reduced from 785 to 86 from 1 to 50 ns as quercetin induced alterations in the active site cavity reducing its affinity for the substrate. | Quercetin | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
| 7 | While substrate peptide remained intact when docked with Mpro-quercetin complex, also the binding energy of peptide reduced from 785 to 86 from 1 to 50 ns as quercetin induced alterations in the active site cavity reducing its affinity for the substrate. | Quercetin | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |
| 8 | Hence, quercetin displayed effective allosteric inhibition potential against SARS-CoV-2 Mpro, and can be developed into an efficient treatment for COVID-19. | Quercetin | NEWENTRY | Severe acute respiratory syndrome-related coronavirus |