Table 3 The binding sites and energies for candidate drugs were evaluated through molecular docking
Drug targets | Amino acid | Binding energy (kcal/mol) |
|---|---|---|
PLpro | Â | Â |
Lamivudine | ARG-167, MET-207, ASP-165, THR-169, HIS-172, LYS-158 |  − 7.1 |
Mefloquine | HIS-176, ASN-157, GLN-175, LEU-76 |  − 9.5 |
Hydroquinone | GLU-78, LEU-81, PRO-60, ALA-69, PHE-80 |  − 5.4 |
Thioridazine | PHE-70, LEU-76, ASP-77, GLN-175, TYR-155, GLN-175 |  − 9.0 |
EINECS 250-892-2 | THR-75, ASP-77, GLN-175, HIS-176, ARG-83, ASN-157 |  − 9.1 |
Mpro | Â | Â |
Lamivudine | LYS-102, SER-158, ASN-151, THR-111, PHE-294, GLN-110 |  − 5.6 |
Mefloquine | ASP-153, ASN-151, ASP-295, PHE-294 |  − 7.2 |
Hydroquinone | GLU-270, LEU-271, PHE-219, TRP-218, ARG-279, ASN-274 |  − 4.7 |
Thioridazine | VAL-104, ASN-151, PHE-8, PHE-294 |  − 6.1 |
EINECS 250-892-2 | PHE-294, ASN-151, THR-111, GLN-110 |  − 7.1 |
RdRp | Â | Â |
Lamivudine | ALA-762, ALA-797, TRP-617 |  − 6.0 |
Mefloquine | TYR-129, HIS-133, LEU-708, TYR-728, LEU-240, ARG-132 |  − 8.2 |
Hydroquinone | ARG-305, PHE-471, GLU-474, VAL-742, ASP-738, VAL-737 |  − 5.0 |
Thioridazine | TYR-732, LEU-240, LEU-207, ALA-125, TYR-129, LEU-708, TYR-728 |  − 7.6 |
EINECS 250-892-2 | ALA-125, VAL-128, TYR-129, ARG-132, GLN-468, LEU-708, TYR-728, TYR-732, LEU-240 |  − 7.6 |
S protein | Â | Â |
Lamivudine | LYS-1038, HIS-1048, SER-1037, GLN-1036, TYR-904 |  − 6.4 |
Mefloquine | ARG-995, THR-998, PHE-970, TYR-756 |  − 8.6 |
Hydroquinone | TRP-886, THR-887, LEU-894, ILE-896, ALA-713, ILE-712, ARG-1107 |  − 5.7 |
Thioridazine | VAL-976, ASP-571, LEU-966, THR-572, ILE-587, THR-573 |  − 8.2 |
EINECS 250-892-2 | ARG-1039, THR-1027, LEU-1024, ASN-1023, LEU-1024 |  − 8.0 |