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. 2022 Oct 21;77(2):1129–1148. doi: 10.1007/s11696-022-02528-y

Table 5.

The resulting data (free energies and binding modes) from the docking studies of the best-tested ligands on virus spike protein (PDB ID: 6M0J)

Entry Compounds Free Energy of Binding (kcal/mol) Hydrogen Bands Hydrophobic interactions Other interactions
8 Chlorproguanil − 6 GLY496, GLN498, ASN501 TYR495 TYR505
9 CHS 828 − 6.1 TYR453, GLY496, TYR505 Tyr449, TYR495, ASN501, TYR505 TYR505
20 Rosuvastatin − 6.3 ARG403, TYR453, GLN493, SER494 ARG403, LEU455, GLN493, TYR495 TYR505, ANS501, ARG403
21 TP201565 − 6.4 GLN493, SER494 TYR449, GLN493,TYR495, ASN501, TYR505 TYR505
24 Imatinib − 8.2 TYR453, GLY496, GLY502 LEU455, GLN493, TYR495, PHE497, TYR505 TYR505
25 Terbogrel − 6.7 ARG403, TYR453, GLY496 TYR505, TYR495, GLN493 TYR505
27 Phenformin − 6 TYR453, GLY496, TYR505 ASN501, TYR505 TYR505
28 CGP 48664A − 6.5 TYR453, GLY496, SER494, ASN501 TYR495, ARG403 TYR505
29 Berenil − 6.6 ARG403, TYR453, GLN498, ASN501 TYR495, ASN501, TYR505 TYR505, ARG403
30 CGP 40215A − 7.4 ARG403, ASP405, ARG408, GLN409, TYR453, ASN501 ARG403, LYS417, TYR495, PHE497 TYR505, GLU406
33 CGP39937 − 6 ARG403, GLU406, TYR453, GLY496, ASN501 ARG403, TYR495, PHE497 TYR505
34 GBPA − 6.7 ARG403, GLU406, TYR453, GLY496, ASN501, TYR505 TYR453, TYR495, TYR505
35 Camostat − 6.6 ARG403, TYR453, GLN498, ASN501 LYS417, TYR453 TYR505, ARG403

In addition to the best-evaluated ligands, the docking results of the rest tested ligands against 6M0J are summarized in Table S4