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. 2017 Jan 4;3(1):FSO168. doi: 10.4155/fsoa-2016-0079

Table 2. . Docking affinity of active compounds with assigned anticancer receptors.

Ligands Receptors Binding affinity (kcal/mol) Amino acids involved in interaction H-bonds π-bonds
6a IL-2 -8.7 ARG A 38 THR A 41 ASP B 6 PRO B 7 PHE B 15 LYS B 16 THR B 115 GLU B 116 ARG B 117 ILE B 118 TYR B 119 PHE B 121 2 5
  IL-6 -8.3 ASN A 62 LEU A 63 ASN A 64 LEU A 65 PRO A 66 LYS A 67 MET A 68 LEU A 166 ARG A 169 SER A 170 GLU A 173 PHE A 174 0 9
  COX-2 -10.5 ASN D 34 CYS D 36 CYS D 37 ASN D 39 PRO D 40 CYS D 41 GLU D 46 CYS D 47 TYR D 130 GLY D 135 TYR D 136 LYS D 137 LEU D 152 PRO D 153 PRO D 154 VAL D 155 ALA D 156 GLN D 461 GLU D 465 0 15
  Caspase-3 -7.1 THR A 62 SER A 63 ARG A 64 SER A 65 HIS A 121 CYS A 163 LEU A 168 TYR A 204 TRP A 206 ARG A 207 SER A 209 PHE A 256 HOH A 645 HOH A 648 HOH A 708 HOH A 733 HOH A 736 1 4
 
 Caspase-8
 -7.0
 LYS A 158 ARG A 161 THR A 162 ARG A 163 GLN A 194 ASN A 195 LEU A 196 GLY A 197 TYR A 198 SER A 199 VAL A 200 HOH A 601 HOH A 636
 1
 3
10a IL-2 -7.5 LYS A 43 TYR A 45 ASP A 109 GLU A 110 THR A 111 GLU B 29 CYS B 30 LYS B 31 ARG B 32 GLY B 33 PHE B 34 ARG B 35 3 4
  IL-6 -7.5 GLU A 43 THR A 44 LYS A 47 SER A 48 LEU A 102 ARG A 105 PHE A 106 GLU A 107 SER A 108 GLN A 157 ASP A 161 THR A 164 1 6
  COX-2 -10.9 TRP C 323 GLN C 327 ASN D 34 CYS D 36 CYS D 37 ASN D 39 CYS D 41 GLU D 46 CYS D 47 MET D 48 SER D 49 TYR D 130 GLY D 135 TYR D 136 PRO D 153 VAL D 155 ALA D 156 CYS D 159 GLN D 461 2 12
  Caspase-3 -6.8 GLU A 43 ARG A 75 ARG A 79 LYS A 82 TYR A 83 GLU A 84 VAL A 85 HOH A 617 HOH A 667 HOH A 685 HOH A 716 HOH A 722 HOH A 741 0 4
 
 Caspase-8
 -6.7
 GLY A 291 VAL A 292 VAL A 293 THR B 334 ASN B 337 PHE B 377 GLU B 378 PRO B 380 MET B 386 HOH B 623
 2
 8
13a IL-2 -8.5 ARG A 38 ASP B 6 PRO B 7 PHE B 15 THR B 115 GLU B 116 ARG B 117 ILE B 118 TYR B 119 PHE B 121 1 5
  IL-6 -7.6 GLU A 43 THR A 44 LYS A 47 SER A 48 LEU A 102 ARG A 105 PHE A 106 GLU A 107 SER A 108 ASP A 161 THR A 164 1 4
  COX-2 -10.6 ASN B 34 CYS B 36 CYS B 37 ASN B 39 PRO B 40 CYS B 41 GLU B 46 CYS B 47 TYR B 130 GLY B 135 TYR B 136 LYS B 137 LEU B 152 PRO B 153 PRO B 154 VAL B 155 ALA B 156 GLN B 461 2 12
  Caspase-3 -7.3 SER A 65 TYR A 204 TRP A 206 ARG A 207 ASN A 208 SER A 209 TRP A 214 SER A 249 PHE A 250 SER A 251 ASP A 253 PHE A 256 HOH A 645 HOH A 665 HOH A 684 HOH A 696 HOH A 736 0 6
 
 Caspase-8
 -7.8
 ALA A 141 TRP A 145 PRO A 154 ILE A 155 MET A 156 ASP A 157 PHE B 401 HIS B 404
 0
 7
14a IL-2 -8.7 ARG A 38 ASP B 6 PRO B 7 PHE B 15 LYS B 16 THR B 115 GLU B 116 ARG B 117 ILE B 118 TYR B 119 PHE B 121 2 7
  IL-6 -8.4 ASN A 62 LEU A 63 ASN A 64 LEU A 65 PRO A 66 LYS A 67 MET A 68 LEU A 166 ARG A 169 SER A 170 GLU A 173 PHE A 174 0 10
  COX-2 -10.6 CYS D 36 CYS D 37 SER D 38 ASN D 39 PRO D 40 CYS D 41 GLY D 45 GLU D 46 CYS D 47 MET D 48 TYR D 130 GLY D 135 TYR D 136 LYS D 137 PRO D 153 PRO D 154 VAL D 155 ALA D 156 GLN D 461 1 10
  Caspase-3 -7.4 THR A 62 SER A 63 ARG A 64 SER A 65 TYR A 204 TRP A 206 ARG A 207 SER A 209 SER A 249 PHE A 250 SER A 251 PHE A 256 HOH A 645 HOH A 665 HOH A 684 HOH A 736 0 6
 
 Caspase-8
 -8.2
 LEU A 138 ALA A 141 GLN A 142 TRP A 145 ILE A 155 MET A 156 ASP A 157 PHE B 401 HIS B 404
 1
 12
15a IL-2 -7.1 ARG A 38 ASP B 6 PRO B 7 GLU B 9 ILE B 10 ALA B 13 THR B 14 PHE B 15 GLU B 116 ARG B 117 ILE B 118 TYR B 119 0 5
  IL-6 -7.4 GLU A 43 THR A 44 LYS A 47 SER A 48 LEU A 102 ARG A 105 PHE A 106 GLU A 107 SER A 108 ASP A 161 THR A 164 1 5
  COX-2 -9.1 PRO C 127 PRO C 128 PHE C 142 LEU C 145 GLN C 374 ASN C 375 ARG C 376 LEU D 145 GLY D 225 HIS D 226 GLY D 227 TYR D 373 GLN D 374 ASN D 375 ARG D 376 GLY D 536 ASN D 537 PRO D 538 2 3
  Caspase-3 -6.6 ARG A 75 ARG A 79 LYS A 82 TYR A 83 GLU A 84 VAL A 85 HOH A 617 HOH A 685 HOH A 716 HOH A 722 1 8
  Caspase-8 -8.2 LEU A 138 ALA A 141 GLN A 142 TRP A 145 ILE A 152 PRO A 154 ILE A 155 MET A 156 ASP A 157 LYS A 158 PHE B 401 HIS B 404 1 11