Table 3.
2D structures, IUPAC name, binding interactions, efficiency, binding energy, binding affinity, and MM/GBVI of the best lead molecules of PKC-η.
| Compound | IUPAC name | Interactions | Efficiency | Binding energy (kcal/mol) | Binding affinity (pKi) | MM/GBVI (kcal/mol) |
|---|---|---|---|---|---|---|
| 1 | 7‐(1,3‐benzothiazol‐2‐yl)‐4‐[1 (2hydroxyphenyl)ethenyl]‐2,3,4,5‐tetrahydro‐1,4‐benzoxazepin‐9‐ol | Phe435----arene | 3.6 | −10 | 7.7 | −31.8 |
| Leu486----S | 3.5 | |||||
| Val369----N | 4.7 | |||||
| Asp497----O | 3.2 | |||||
| Phe366----arene | 4.3 | |||||
| 2 | 4(1aminocyclobutanecarbonyl)‐7‐(1,3‐benzothiazol‐2‐yl)‐2,3,4,5‐tetrahydro‐1,4‐benzoxazepin‐9‐ol | Phe435----arene | 3.8 | −9.9 | 10.0 | −21.0 |
| Leu486----S | 3.9 | |||||
| Val369----N | 3.6 | |||||
| Asp497----O | 3.2 | |||||
| Phe366----arene | 4.1 | |||||
| 3 |
4‐{1‐[9‐hydroxy‐7‐(4‐methylphenyl)‐2,3,4,5‐ tetrahydro‐1,4‐benzoxazepin‐4‐yl]ethenyl}benzene‐ 1,3‐diol |
Phe435----arene | 4.6 | −9.4 | 9.1 | −24.7 |
| Val436----H | 3.0 | |||||
| Val369----O | 4.7 | |||||
| Asp497----O | 3.9 | |||||
| Phe366----arene | 4.4 | |||||
| Asp440----N | 3.7 | |||||
| Asp440----O | 2.8 | |||||
| Asp440----O | 4.3 | |||||
| 4 |
7‐(3,6 dimethylpyrazin‐2‐yl)‐4‐(3‐hydroxybenzoyl)‐ 2,3,4,5‐tetrahydro‐1,4‐benzoxazepin‐9‐ol |
Phe435----arene Val436----N Val436----N Leu486----H Val369----H Lys384----O Asp497----O Phe366----arene Asp440----O Asp497----O |
4.2 3.5 3.9 4.0 4.1 4.6 3.3 3.8 3.8 4.4 |
− 9.4 | 7.9 | −22.1 |
| 5 | 1‐{4H‐[1,2'‐bipyrazin]‐4‐yl}‐3‐(2‐hydroxyphenyl)‐3(4hydroxyphenyl)propan‐1‐one | Phe435----arene | 3.9 | −9.4 | 10.6 | −27.2 |
| Ala382----O | 4.7 | |||||
| Ile486----O | 2.8 | |||||
| Lys384----O | 3.3 | |||||
| Asp440----O | 3.8 | |||||
| Asp440----N | 3.9 | |||||
| Phe366----arene | 3.6 | |||||
| 6 | 4‐[(4‐hydroxy‐5‐methoxypyridin‐2‐yl) methyl]‐7‐(4‐methylphenyl)‐2,3,4,5‐tetrahydro‐1,4‐benzoxazepin‐9‐ol | Phe435----arene | 3.9 | −9.3 | 8.0 | −21.1 |
| Val436----H | 2.8 | |||||
| Lys384----O | 4.2 | |||||
| Val369----O | 4.8 | |||||
| Phe366----arene | 4.3 | |||||
| Asp440----O | 3.5 | |||||
| Asp440----O | 4.1 | |||||
| Asp440----N | 4.5 | |||||
| 7 | 7‐(5‐chloropyridin‐2‐yl)‐4‐(4‐hydroxy‐1H‐pyrrole‐2‐carbonyl)‐2,3,4,5‐tetrahydro‐1,4‐benzoxazepin‐9‐ol | Phe435----arene | 3.8 | −9.3 | 8.6 | −21.6 |
| Val436----O | 2.3 | |||||
| Ala382----N | 4.1 | |||||
| Leu486----N | 4.7 | |||||
| Val369----O | 4.7 | |||||
| Val369----N | 4.2 | |||||
| Val369----N | 4.3 | |||||
| 8 | Staurosporine | Val436----O | 2.6 | −8.5 | 7.4 | −18.7 |
| Leu486----N | 3.8 | |||||
| Leu486----O | 3.2 | |||||
| Val369----N | 4.7 | |||||
| Val369----N | 3.9 | |||||
| Phe366----arene | 4.6 | |||||
| Asp440----N | 2.7 |