Table 4.
Averaged contact area (Å2) and the best three contact residues of both ACE2 and SARS-CoV-2 spike with the top eight filtered compounds during the 100 ns MD simulations.
| Molecule | Interaction with ACE2 |
Interaction with SARS-CoV-2 spike |
||
|---|---|---|---|---|
| Average area (Å2) | Residue (f)a | Average area (Å2) | Residue (f)a | |
| Bagrosin | 157.73 | HSE34 (51.43), PRO389 (29.37), GLU37 (27.99) |
170.26 | ARG403 (39.62), TYR505 (23.91), GLU406 (16.90) |
| Chidamide | 240.81 | HSE34 (74.46), LYS353 (36.16), ASP38 (32.94) |
317.48 | TYR505 (38.65), ARG403 (29.69), GLN493 (22.50) |
| Ebastine | 214.10 | LYS353 (49.94), HSE34 (44.54), ASP38 (30.96) |
363.57 | TYR505 (61.99), ARG403 (41.07), TYR449 (39.31) |
| Indacaterol | 310.42 | HSE34 (48.33), ASP38 (47.47), GLU35 (34.42) |
287.00 | TYR505 (59.21), TYR449 (47.15), ARG403 (36.54) |
| Regorafenib | 171.05 | HSE34 (58.86), ASP38 (47.15), LYS353 (33.46) |
287.95 | SER494 (41.91), TYR505 (29.32), GLN493 (28.86) |
| Salazosulfadimidine | 244.63 | LYS353 (71.23), HSE34 (42.39), ASP38 (38.94) |
226.13 | ARG403 (45.09), TYR505 (29.70), GLN493 (22.16) |
| Silodosin | 312.42 | HSE34 (79.42), GLU35 (60.51), ASP38 (35.35) |
421.91 | TYR505 (50.09), ARG403 (33.40), SER494 (33.28) |
| Tasosartan | 185.79 | ALA387 (54.72), HSE34 (45.51), PRO389 (33.67) |
222.36 | TYR505 (56.31), ARG403 (39.98), GLU406 (21.23) |
a
f is the average contact area coming from the residue. Only the best three contact residues are reported.