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Table 2 Compounds (SKYaSKYg), docking score, interacting residues and close contact residues

From: 4-Thiazolidinone coumarin derivatives as two-component NS2B/NS3 DENV flavivirus serine protease inhibitors: synthesis, molecular docking, biological evaluation and structure–activity relationship studies

Comp Docking score Interacting residues Close contact residues
SKYa − 2.754 HIS51, ASP75, TYR150, GLY151, ASN152, GLY153, SER135, PRO132, SER131, PHE130, LEU128
SKYb − 2.960 HIS51 (H bond) and (two π-cation) ASP75, VAL154, GLY153, ASN152, GLY151, TYR150, HIS51, LEU128, PHE130, SER131, PRO132, SER135
SKYc − 3.905 GLY153 (H bond), PHE130 (H bond), HIS51 (π–π stacking and π-cation) HIS51, GLY153, GLY151, TYR150, LEU128, PHE130, SER131, PRO132, SER135
SKYd − 3.964 PHE130 (H bond), HIS51 (π–π stacking and π-cation) HIS51, GLY153, GLY151, TYR150, LEU128, PHE130, SER131, PRO132, SER135
SKYe − 3.889 GLY153 (H Bond), PHE130 (H Bond), HIS51 (π–π stacking and π-cation) GLY153, GLY151, TYR150, LEU128, PHE130, SER131, PRO132, SER135
SKYf − 4.014 GLY153 (H bond), PHE130 (H bond), HIS51 (π–π stacking and π-cation) HIS51, ASP75, GLY153, ASN152, GLY151, TYR150, LEU, PHE130, SER131, PRO132, THR134, SER135
SKYg − 2.992 GLY151 and LEU128 (H bond) HIS51, ASP75, GLY153, ASN152, GLY151, TYR150, SER135, PRO132, SER131, PHE130, ASP129, LEU128