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

Future Journal of Pharmaceutical Sciences

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

Complex	MolDock score^a	Rerank score^b	E-interaction^c	E-Hbond^d	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

^aMoldock score was obtained from the PLP scoring functions with a new H-bond term and extra charge schemes [30]
^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]
^cE-interaction is the total energy between the protein and the pose
^dE-Hbond is Hbond energy. LE¹ ligand efficiency-1(MolDock score/heavy atoms count), LE³ ligand efficiency 3(Rerank score/heavy atoms count)