Table 6.
The residue interaction and hydrogen bond (H bond) percentage occupancy from the simulation trajectories.
| Compound | Residue Interaction (H-Bond Occupancy (%)) |
|---|---|
| 6LU7-griseofulvin (M1) | Gln192 (17.2) Cys145 (43.4), Glu166 (6.1) |
| 6LU7-142550537 (M7) | Gln192 (77.2), Thr190 (70.2), Gln189 (10.1) |
| 6LU7-144564153 (M9) | Glu166 (76.8), His41 (3.8), His164 (15.1) |
| ACE2-griseofulvin (A7) | Trp69 (1.7), Ser106 (9.1), Asn117 (2.6), Lys114 (1.9) |
| ACE2-46844082 (A3) | Trp69 (2.2), Asn117 (24.2), Asn63 (1.15), Arg514 (10.2) |
| ACE2-132286359 (A9) | Trp69 (7.9), Asn51 (2.6), Asn53 (7.6), Gly104 (3.9) |
| RdRp-griseofulvin (Rd7) | Cys622 (37.2), Arg555 (17.2), Asp623(1.7) |
| RdRp-73331209 (Rd2) | Arg553 (2.3), Lys621 (2.1), Asp623 (9.1) |
| RdRp-118254151 (Rd6) | Arg553 (8.8), Lys621 (1.8), Asp623 (1.52) |
| RBD-griseofulvin (Rb1) | Asn360 (1.6), Cys391 (2.3), Phe486 (2.8), Ala522 (3.8) |
| RBD-56950846 (Rb3) | Thr430 (1.4), Lys458 (5.1), Ser459 (39.1), Ala522 (7.8) |
| RBD-125429633 (Rb9) | Asn460 (6.4), Arg466 (6.8), Asn354 (3.8), Ser349 (3.5) |