Table 8.
Hydrogen bond analysis for main protease of SARS-coronavirus-2 with complex of ZINC20601870 and ZINC00793735 at 325, 350, 375 and 400 K for simulations time of 10 ns.
| Temperature (K) | Acceptor | Donor | Donor | Occupancy (%) | Distance | Angle |
|---|---|---|---|---|---|---|
| ZINC20601870 | ||||||
| 325 | DRG_307@O | GLU_166@H | GLU_166@N | 01.64 | 2.90 | 159.52 |
| 350 | DRG_307@F | ALA_194@H | ALA_194@N | 0.75 | 2.89 | 154.48 |
| 375 | DRG_307@O | THR_190@HG1 | THR_190@OG1 | 02.17 | 2.76 | 155.85 |
| 400 | DRG_307@N1 | ARG_76@HH21 | ARG_76@NH2 | 0.55 | 2.88 | 149.99 |
| ZINC00793735 | ||||||
| 325 | DRG_307@F1 | GLN_192@HE22 | GLN_192@NE2 | 03.94 | 2.89 | 152.21 |
| 350 | DRG_307@O | GLN_189@H | GLN_189@N | 22.27 | 2.84 | 157.23 |
| 375 | DRG_307@O | GLN_189@H | GLN_189@N | 18.39 | 2.85 | 157.20 |
| 400 | DRG_307@O | ASN_72@H | ASN_72@N | 0.54 | 2.88 | 160.69 |