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Table 6 Docking Results and various interactions of the template, the designed compounds and Sunitinib

From: Chemo-informatics activity prediction, ligand based drug design, Molecular docking and pharmacokinetics studies of some series of 4, 6-diaryl-2-pyrimidinamine derivatives as anti-cancer agents

S/NO Mol Dock Score Rerank score Amino acid types Bond Type Interactions Bond distance
Template (11)  − 161.031  − 70.669 ARG1027 Hydrogen bond Conventional H-bond 1.50848
LEU1049 Hydrogen bond Conventional H-bond 1.83371
PHE845 Hydrogen bond Conventional H-bond 1.56865
LEU1067 Hydrogen bond Carbon Hydrogen bond 3.09219
PRO1068 Hydrogen bond Carbon Hydrogen bond 2.00453
MET1072 Hydrogen bond Carbon Hydrogen bond 2.84089
ARG1027 Hydrogen bond Carbon Hydrogen bond 2.99178
ASP1028 Electrostatic Pi-Anion 4.64831
PRO1068 Hydrophobic Alkyl 4.51888
MET1072 Hydrophobic Alkyl 3.88605
ALA844 Hydrophobic Pi-Alkyl 4.4949
LEU1049 Hydrophobic Pi-Alkyl 4.61566
ILE1053 Hydrophobic Pi-Alkyl 4.06039
ALA1065 Hydrophobic Pi-Alkyl 5.05293
ARG1027 Hydrophobic Pi-Alkyl 5.34500
PRO1068 Hydrophobic Pi-Alkyl 5.09420
N1  − 164.847  − 68.0186 SER1090 Hydrogen Bond Conventional H-bond 1.83299
LEU1049 Hydrogen Bond Conventional H-bond 1.8799
ASP1028 Electrostatic Pi-Anion 4.48378
PRO1068 Hydrophobic Alkyl 5.21075
MET1072 Hydrophobic Alkyl 4.29418
ALA844 Hydrophobic Pi-Alkyl 4.58803
LEU1049 Hydrophobic Pi-Alkyl 4.6593
ILE1053 Hydrophobic Pi-Alkyl 3.95547
ALA1065 Hydrophobic Pi-Alkyl 4.96749
ARG1027 Hydrophobic Pi-Alkyl 5.48065
PRO1068 Hydrophobic Pi-Alkyl 4.77751
N2  − 144.005  − 97.0301 ASP1052 Hydrogen Bond Conventional H-bond 1.70417
SER877 Hydrogen Bond Conventional H-bond 1.96384
LEU802 Hydrogen Bond Carbon Hydrogen Bond 2.92791
ARG1027 Hydrogen Bond Carbon Hydrogen Bond 2.86848
ARG1027 Hydrogen Bond Carbon Hydrogen Bond 2.53228
SER877 Hydrogen Bond Carbon Hydrogen Bond 2.31897
H22 Hydrogen Bond Carbon Hydrogen Bond 2.47958
SER803 Hydrogen Bond Carbon Hydrogen Bond 2.92212
ASP1046 Hydrogen Bond Carbon Hydrogen Bond 2.97715
GLY1048 Hydrogen Bond Carbon Hydrogen Bond 2.20309
ARG1051 Hydrogen Bond Carbon Hydrogen Bond 2.89556
LEU802 Electrostatic Pi-Cation 4.84151
ARG880 Hydrophobic Alkyl 4.72145
PHE845 Hydrophobic Pi-Alkyl 4.91766
ALA844 Hydrophobic Pi-Alkyl 3.58993
ILE1053 Hydrophobic Pi-Alkyl 5.10813
LEU1049 Hydrophobic Pi-Alkyl 5.22761
ILE1053 Hydrophobic Pi-Alkyl 5.36263
ALA881 Hydrophobic Pi-Alkyl 3.2445
LEU1049 Hydrophobic Pi-Alkyl 4.87718
N3  − 173.302  − 86.3997 LEU1049 Hydrogen Bond Conventional H-bond 1.95757
ARG1027 Hydrogen Bond Conventional H-bond 1.45923
PRO1068 Hydrogen Bond Carbon Hydrogen Bond 2.31537
ARG1027 Hydrogen Bond Carbon Hydrogen Bond 2.6565
ARG1027 Hydrogen Bond Carbon Hydrogen Bond 1.44017
ASP1028 Hydrogen Bond Carbon Hydrogen Bond 2.83918
AASP1028 Electrostatic Pi-Anion 4.56026
ALA1065 Hydrophobic Alkyl 4.35837
PRO1068 Hydrophobic Alkyl 4.29098
MET1072 Hydrophobic Alkyl 3.84271
ILE1053 Hydrophobic Alkyl 3.53044
LEU1067 Hydrophobic Alkyl 4.49437
TYR1054 Hydrophobic Pi-Alkyl 4.45661
ALA844 Hydrophobic Pi-Alkyl 4.43002
LEU1049 Hydrophobic Pi-Alkyl 4.61885
ILE1053 Hydrophobic Pi-Alkyl 3.82494
ALA1065 Hydrophobic Pi-Alkyl 5.27784
PRO1068 Hydrophobic Pi-Alkyl 4.90503
N4  − 163.074  − 52.7342 SER1090 Hydrogen Bond Conventional H-bond 2.57474
ASP1028 Hydrogen Bond Conventional H-bond 2.13103
GLY1048 Hydrogen Bond Conventional H-bond 2.45948
ARG1051 Hydrogen Bond Conventional H-bond 1.84307
ALA1065 Hydrogen Bond Carbon Hydrogen Bond 2.21613
SER1086 Hydrogen Bond Carbon Hydrogen Bond 2.62078
LEU1049 Hydrogen Bond Carbon Hydrogen Bond 2.48759
ARG1051 Hydrogen Bond Carbon Hydrogen Bond 2.43736
ARG1051 Hydrogen Bond Carbon Hydrogen Bond 2.32368
ASP1052 Hydrogen Bond Carbon Hydrogen Bond 2.50523
MET1072 Other Pi-Sulfur 4.23317
ALA844 Hydrophobic Alkyl 3.30182
PRO1068 Hydrophobic Alkyl 4.04401
ARG1027 Hydrophobic Alkyl 4.37398
MET1072 Hydrophobic Alkyl 4.60028
PHE845 Hydrophobic Pi-Alkyl 5.14405
TYR1054 Hydrophobic Pi-Alkyl 5.25941
TRP1071 Hydrophobic Pi-Alkyl 5.04143
TYR1082 Hydrophobic Pi-Alkyl 3.65961
ALA1065 Hydrophobic Pi-Alkyl 4.63313
LEU1067 Hydrophobic Pi-Alkyl 4.88646
PRO1068 Hydrophobic Pi-Alkyl 4.15487
ARG1027 Hydrophobic Pi-Alkyl 5.08995
ARG1051 Hydrophobic Pi-Alkyl 4.99503
ILE1053 Hydrophobic Pi-Alkyl 4.63802
N5  − 173.853  − 84.8435 LEU1049 Hydrogen Bond Conventional H-bond 2.03526
ARG1027 Hydrogen Bond Conventional H-bond 1.41506
PRO1068 Hydrogen Bond Carbon Hydrogen Bond 2.23911
ARG1027 Hydrogen Bond Carbon Hydrogen Bond 2.68609
ARG1027 Hydrogen Bond Carbon Hydrogen Bond 3.00698
ARG1027 Hydrogen Bond Carbon Hydrogen Bond 1.41551
ASP1052 Hydrogen Bond Carbon Hydrogen Bond 2.37466
ASP1028 Electrostatic Pi-Anion 4.53676
PRO1068 Hydrophobic Alkyl 4.32468
MET1072 Hydrophobic Alkyl 3.85875
ILE1053 Hydrophobic Alkyl 4.8813
LEU1067 Hydrophobic Alkyl 5.42047
ALA844 Hydrophobic Pi-Alkyl 4.4595
LEU1049 Hydrophobic Pi-Alkyl 4.56107
ILE1053 Hydrophobic Pi-Alkyl 3.74416
ALA1065 Hydrophobic Pi-Alkyl 5.00924
ARG1027 Hydrophobic Pi-Alkyl 5.49749
PRO1068 Hydrophobic Pi-Alkyl 4.97686
Sunitinib  − 134.939  − 5.23604 SER803 Hydrogen Bond Conventional H-Bond 2.93499
GLY1048 Hydrogen Bond Conventional H-Bond 1.65356
ARG1027 Hydrogen Bond Carbon Hydrogen Bond 1.49939
ARG1027 Hydrogen Bond Carbon Hydrogen Bond 2.94602
PRO1068 Hydrogen Bond Carbon Hydrogen Bond 2.69622
ILE1053 Hydrophobic Alkyl 4.26599
LEU1067 Hydrophobic Alkyl 5.42047
PRO1068 Hydrophobic Alkyl 5.325
PRO1068 Hydrophobic Alkyl 4.62629
MET1072 Hydrophobic Alkyl 3.70685
TYR1059 Hydrophobic Pi-Alkyl 5.45143
TRP1071 Hydrophobic Pi-Alkyl 5.31488
TYR1082 Hydrophobic Pi-Alkyl 5.22115
ALA844 Hydrophobic Pi-Alkyl 5.47748
ILE1053 Hydrophobic Pi-Alkyl 4.24619
ARG1051 Hydrophobic Pi-Alkyl 5.06549
ILE1053 Hydrophobic Pi-Alkyl 4.27781