Table 5.
Hydrogen bond analysis results derived from the 100-ns MD trajectories of the studied systems.
| Complex | H-Bond Acceptor | H-Bond Donor | Percentage Occupancy (%) |
Average Distance |
Average Angle |
|---|---|---|---|---|---|
| gen_3854-Mpro | GLU_166@O | H⋯ N2@gen_3854 | 44.0 | 2.8326 | 156.9342 |
| gen_3854@O1 | H⋯N@GLU_166 | 40.0 | 2.8727 | 161.4542 | |
| gen_3854@O4 | H⋯N@GLY_143 | 28.4 | 2.8488 | 149.0044 | |
| gen_3854@O | HE2 … NE2@HIE_41 | 23.8 | 2.8665 | 152.9741 | |
| GLN_189@OE1 | H18⋯N1@gen_3854 | 14.8 | 2.9015 | 157.3969 | |
| gen_3854@O4 | H⋯N@CYS_145 | 10.5 | 2.9196 | 155.7685 | |
| gen_1502-Mpro | HID_164@O | H9⋯N@gen_1502 | 74.7 | 2.8397 | 158.6999 |
| gen_1502@O2 | HE2 … NE2@HIE_163 | 62.2 | 2.8214 | 151.6997 | |
| gen_1502@O1 | H⋯N@CYS_145 | 38.8 | 2.901 | 159.6612 | |
| PHE_140@O | H8⋯N1@gen_1502 | 15.2 | 2.8945 | 153.0401 | |
| N3-Mpro | N3@O4 | H⋯N@GLU_166 | 46.6 | 2.8790 | 163.6436 |
| N3@O | HE2 … NE2@HIE_41 | 25.8 | 2.8386 | 148.8377 | |
| GLN_189@O | H35⋯N3@N3 | 16.1 | 2.8858 | 157.9821 | |
| GLN_189@OE1 | H26⋯N2@N3 | 12.2 | 2.8865 | 156.3211 |