Table 2. Docking energy and c-docker interactions of CA derivatives with HDAC at TSA binding site.
| S.No | Molecule Name | Pubchem CID | C Docker Energy (Kcal/Mol) | |||||
|---|---|---|---|---|---|---|---|---|
| HDAC1 | HDAC2 | HDAC3 | HDAC8 | HDAC4 | ||||
| 1 | CA | 444539 | -23.1768 | -28.2345 | -29.3325 | -19.7442 | -25.8947 | |
| 2 | MHMMCA | 445858 | -26.036 | -30.6062 | -36.5255 | -19.6301 | -32.4985 | |
| 3 | MHCA | 637542 | -25.6455 | -30.9827 | -34.2941 | -24.7345 | -32.6188 | |
| 4 | DHCA | 689043 | -31.5175 | -36.66 | -37.297 | -27.5259 | -38.4799 | |
| 5 | DMCA | 717531 | -21.9594 | -24.4914 | -31.5091 | -17.4747 | -26.7209 | |
| 6 | TMCA | 735755 | -14.6236 | -8.75977 | -25.3784 | -9.63857 | -11.8894 | |
| 7 | MHDMCA | 10743 | -23.2463 | -12.8865 | -32.3465 | -16.0152 | -23.1942 | |
| 8 | Trichostatin-A | 444732 | -9.78099 | -14.8177 | -8.35061 | -10.2706 | -1.32476 | |