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Table 1 The docking results (scores) of the studied compounds with Vemurafenib as the reference

From: In silico evaluation of some 4-(quinolin-2-yl)pyrimidin-2-amine derivatives as potent V600E-BRAF inhibitors with pharmacokinetics ADMET and drug-likeness predictions

Complex MolDock scorea Rerank scoreb E-interactionc E-Hbondd LE1 LE3
1 − 137.788 − 108.491 − 154.195 − 2.500 − 5.103 − 4.018
2 − 138.199 − 103.557 − 137.910 − 0.616 − 4.936 − 3.698
3 − 143.249 − 120.404 − 163.471 − 8.473 − 4.940 − 4.152
4 − 138.935 − 94.500 − 153.642 − 1.523 − 4.791 − 3.259
5 167.246 128.011 183.969 8.146 5.575 4.267
6 − 135.974 − 105.232 − 159.953 − 1.568 − 4.532 − 3.508
7 − 133.878 − 106.025 − 158.937 − 3.538 − 4.463 − 3.534
8 − 139.191 − 113.258 − 156.641 − 1.325 − 4.640 − 3.775
9 158.484 126.258 172.123 6.156 4.802 3.826
10 156.937 129.661 176.571 5.696 4.756 3.929
11 165.157 140.478 194.665 4.850 5.161 4.390
Vem. − 158.139 − 118.607 − 167.952 − 4.741 − 4.792 − 3.594
  1. aMoldock score was obtained from the PLP scoring functions with a new H-bond term and extra charge schemes [30]
  2. bRerank score is a linear combination of E-inter (Electrostatic, Van der Waals, H-bonding, steric) between the ligand and the protein target, and E-intra. (Electrostatic, Van der Waals, H-bonding, sp2–sp2, torsion,) of the ligand weighted by pre-defined coefficients [30]
  3. cE-interaction is the total energy between the protein and the pose
  4. dE-Hbond is Hbond energy. LE1 ligand efficiency-1(MolDock score/heavy atoms count), LE3 ligand efficiency 3(Rerank score/heavy atoms count)