Table 2. Docking scores of all synthesized compounds against COX-2 and H+/K+ ATPase.
| Protein | COX-2 |
H+/K+ ATPase |
||||||||||
| Ligand | RMSD OPLS-2005 | Docking score | Glide ligand efficiency | Glide ligand efficiency Sa | Glide Gscore | Glide lipo | RMSD OPLS-2005 | Docking score | Glide ligand efficiency | Glide ligand efficiency Sa | Glide Gscore | Glide lipo |
| M-1 | 0.005 | –7.19 | –0.34 | –0.95 | –8.53 | –4.08 | 0.046 | –4.94 | –0.25 | –0.67 | –5.25 | –2.93 |
| M-2 | 0.033 | –8.33 | –0.46 | –1.21 | –8.74 | –4.33 | 0.009 | –5.11 | –0.30 | –0.77 | –5.12 | –2.53 |
| M-3 | 0.046 | –8.40 | –0.42 | –1.14 | –8.70 | –4.82 | 0.032 | –5.03 | –0.25 | –0.68 | –5.61 | –2.78 |
| M-4 | 0.038 | –8.30 | –0.44 | –1.17 | –8.76 | –4.29 | 0.036 | –5.16 | –0.18 | –0.56 | –5.51 | –3.12 |
| M-5 | 0.028 | –8.54 | –0.43 | –1.16 | –9.01 | –4.82 | 0.024 | –5.22 | –0.24 | –0.67 | –5.65 | –2.33 |
| M-6 | 0.021 | –7.56 | –0.34 | –0.96 | –7.97 | –4.46 | 0.021 | –5.53 | –0.25 | –0.70 | –5.94 | –3.04 |
| M-7 | 0.037 | –7.36 | –0.32 | –0.91 | –7.77 | –3.91 | 0.013 | –5.50 | –0.26 | –0.72 | –5.93 | –2.86 |
| M-8 | 0.023 | –7.86 | –0.36 | –1.00 | –8.28 | –4.01 | 0.015 | –5.36 | –0.26 | –0.70 | –5.80 | –2.61 |
| M-9 | 0.022 | –8.63 | –0.43 | –1.17 | –9.05 | –4.11 | 0.016 | –5.07 | –0.24 | –0.67 | –5.72 | –3.04 |
| M-10 | 0.002 | –8.69 | –0.46 | –1.22 | –9.09 | –4.12 | 0.014 | –5.03 | –0.23 | –0.64 | –5.25 | –2.29 |
| M-11 | 0.023 | –8.65 | –0.46 | –1.22 | –8.72 | –4.03 | 0.021 | –5.06 | –0.25 | –0.69 | –5.47 | –2.73 |
| M-12 | 0.001 | –8.90 | –0.42 | –1.17 | –9.33 | –4.50 | 0.038 | –5.14 | –0.27 | –0.72 | –5.61 | –2.56 |
| M-13 | 0.015 | –7.73 | –0.37 | –1.02 | –8.17 | –4.03 | 0.046 | –5.60 | –0.25 | –0.71 | –5.69 | –2.49 |
| M-14 | 0.008 | –7.43 | –0.34 | –0.95 | –7.84 | –4.19 | 0.023 | –5.57 | –0.29 | –0.78 | –5.64 | –2.74 |
| M-15 | 0.011 | –7.86 | –0.37 | –1.03 | –8.27 | –3.97 | 0.002 | –5.55 | –0.29 | –0.78 | –5.96 | –2.97 |
| M-16 | 0.030 | –7.96 | –0.40 | –1.08 | –8.07 | –4.15 | 0.023 | –5.25 | –0.24 | –0.67 | –5.66 | –3.02 |
| M-17 | 0.006 | –7.56 | –0.36 | –0.99 | –8.25 | –5.03 | 0.004 | –5.23 | –0.29 | –0.76 | –5.64 | –2.76 |
| M-18 | 0.001 | –7.83 | –0.31 | –0.92 | –8.66 | –4.39 | 0.03 | –5.30 | –0.27 | –0.72 | –5.41 | –2.63 |
| M-19 | 0.014 | –7.35 | –0.33 | –0.94 | –7.57 | –3.87 | 0.042 | –5.64 | –0.27 | –0.74 | –5.76 | –2.43 |
| M-20 | 0.016 | –7.38 | –0.35 | –0.97 | –8.02 | –4.28 | 0.022 | –5.67 | –0.28 | –0.77 | –6.10 | –3.01 |
| M-21 | 0.009 | –7.48 | –0.44 | –1.13 | –7.48 | –3.69 | 0.022 | –5.23 | –0.19 | –0.57 | –5.76 | –3.61 |
| M-22 | 0.017 | –7.44 | –0.34 | –0.95 | –8.96 | –4.04 | 0.006 | –5.26 | –0.25 | –0.69 | –5.55 | –2.76 |
| M-23 | 0.042 | –7.89 | –0.38 | –1.04 | –8.01 | –4.13 | 0.013 | –5.31 | –0.21 | –0.62 | –5.49 | –2.59 |
| M-24 | 0.016 | –7.05 | –0.47 | –1.16 | –7.06 | –3.36 | 0.017 | –4.95 | –0.28 | –0.72 | –5.37 | –2.14 |
| M-25 | 0.002 | –7.27 | –0.32 | –0.90 | –8.60 | –4.37 | 0.001 | –5.03 | –0.20 | –0.59 | –5.86 | –2.74 |
| M-26 | 0.037 | –7.12 | –0.36 | –0.97 | –8.45 | –4.50 | 0.048 | –5.04 | –0.19 | –0.58 | –5.39 | –3.18 |
| M-27 | 0.017 | –8.13 | –0.45 | –1.18 | –8.54 | –3.87 | 0.008 | –5.31 | –0.21 | –0.62 | –5.40 | –2.43 |
| M-28 | 0.004 | –8.38 | –0.42 | –1.14 | –8.82 | –4.23 | 0.004 | –5.43 | –0.27 | –0.74 | –5.87 | –2.64 |
| M-29 | 0.004 | –8.04 | –0.45 | –1.17 | –8.45 | –4.04 | 0.048 | –5.29 | –0.26 | –0.72 | –5.69 | –2.72 |
| M-30 | 0.023 | –8.16 | –0.41 | –1.11 | –8.62 | –4.76 | 0.001 | –5.51 | –0.26 | –0.72 | –5.92 | –3.23 |
| Indomethacin | 0.002 | –8.89 | –0.68 | –1.14 | –7.91 | –4.13 | — | — | — | — | — | — |
| Omeprazole | — | — | — | — | — | — | 0.001 | –6.31 | –0.26 | –0.62 | –6.49 | –2.29 |