Table 2 Docking interactions for the ligands with docking score ≥ −8.0
Ligand id | Docking score | Docking details | ||
|---|---|---|---|---|
Conventional H-bond | Alkyl and pi-alkyl | others | ||
GSK (65) | −8.3 | GLN:189, GLU:166 | MET:49 | CYS:145 (Pi-donor hydrogen bond) |
BiAr-PPA (13) | −8.2 | THR:24, SER:46, GLY:143 | MET:49, CYS:145 | MET:49 (Pi-sigma) THR:26, LEU:141, ASN:142 (Halogen) |
CycA_Hcyc--PPA (17) | −8.0 | TYR:54 | CYS:145, MET:165 | PHE:140, LEU:141, ASN:142, GLU:166 (Halogen) |
Merck (34) | −7.9 | Asp 187, Tyr 54, His 164, His 41 | Cys 145, Leu 27 |  |
BMS (40) | −8.0 | THR:25,26, GLY:143, SER:144, CYS:145, HIS:163 GLN:189, GLU:166 | CYS:145, MET:165 | GLN:189, CYS:145 (carbon hydrogen bond); GLY:143 (Pi-donor hydrogen bond); LEU:141, ARG:188 (Halogen) |
PEL (47) | −8.0 | SER:46, CYS:145, HIS:164 | MET:49 | THR:24 (unfavorable acceptor-acceptor); MET:49 (Pi-sigma) LEU:141, PHE:140 (carbon hydrogen bond); GLN:189, ASP:187 (Halogen) |
PEL (48) | −8.0 | THR:45 | HIS:41, MET:49, CYS:145, MET:165 | HIS:163 (Pi-cation); SER:46 (unfavorable donor-donor); PHE:140, LEU:141 (Halogen) |
PEL (52) | −8.0 | HIS:41, CYS:145 | MET:49, MET:165 | MET:49 (Pi-sigma); CYS:145 (Pi-sulfur); ARG:188 (Halogen) |