Table 3.
Time averaged structural properties obtained from MD simulation of 2′-O-MTase of SARS-CoV-2.
| Analysis | Blank | Hesperidin | Entrectinib | Osi-027 | MK3207 | Rimegepant | Gs-9667 | Sonedenoson | Regadenoson | SAM |
|---|---|---|---|---|---|---|---|---|---|---|
| Average RMSD (nm) | 0.534 | 0.514 | 0.474 | 0.451 | 0.493 | 0.504 | 0.445 | 0.496 | 0.484 | 0.491 |
| Average RMSF for Chain A (nm) | 0.177 | 0.177 | 0.144 | 0.157 | 0.151 | 0.165 | 0.175 | 0.145 | 0.163 | 0.150 |
| Average Rg (nm) | 2.156 | 2.127 | 2.130 | 2.149 | 2.174 | 2.135 | 2.150 | 2.158 | 2.202 | 2.145 |
| PCA (Trace of Covariance Matrix nm2) | 176.151 | 219.597 | 128.648 | 114.024 | 123.147 | 144.829 | 195.177 | 132.557 | 163.854 | 127.930 |
| Average Intermolecular Hydrogen Bonds (Protein-Ligand) | N/A | 5 | 3 | 1 | 2 | 2 | 2 | 2 | 5 | 3 |
| Average SASA (nm2) | 176.111 | 172.096 | 173.087 | 177.480 | 175.793 | 173.861 | 176.027 | 174.493 | 175.085 | 170.143 |