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Table 2 Docking interactions for the ligands with docking score ≥ −8.0

From: Molecular docking and identification of G-protein-coupled receptor 120 (GPR120) agonists as SARS COVID-19 MPro inhibitors

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)