Research Article
Discovery of YopE Inhibitors by Pharmacophore-Based Virtual Screening and Docking
Table 6
Glide XP results of selected hits docked to ExoSGAP and SptPGAP. All values are shown in kcal/mol.
| | Name | Title | ExoSGAP | SptPGAP | | Docking score | Strain penalty | Arg146 bonding | Docking score | Strain penalty | Arg209 bonding |
| | L1 | ZINC16525119 | −5.09 | 0.00 | − | −4.25 | 0.00 | − | | L2 | ZINC04982797 | −6.11 | 0.32 | + | −5.30 | 0.00 | − | | L3 | ZINC01663005 | −6.23 | 0.00 | − | −4.95 | 0.00 | − | | L4 | ZINC17020779 | −3.28 | 0.00 | − | −4.59 | 0.00 | − | | L5 | ZINC17021043 | −2.87 | 3.00 | − | −4.41 | 0.00 | + | | L6 | ZINC01703513 | −3.30 | 0.00 | − | −5.63 | 0.00 | − | | L7 | ZINC01205271 | −3.11 | 0.00 | + | −3.27 | 0.00 | − | | L8 | ZINC19800113 | −4.33 | 2.48 | − | −4.66 | 1.86 | − | | L9 | ZINC05297691 | −4.48 | 2.85 | − | −4.21 | 0.38 | − |
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