Table 1.
Free energy binding values and hydrogen bond lengths for the interaction of 2,4,6-THBA, phloroglucinol, 3,4-DHBA, 4-HBA and 3,4,5-THBA with CDK1, CDK2 and CDK4.
| S.No | Receptor | Ligand | Interacting Amino Acids | Measurement (A°) | No of H Bonds | Energy Value (kCal/mol) |
|---|---|---|---|---|---|---|
| 1. | CDK1 | 2,4,6-THBA | Arg123, Gly154, Arg151 | 2.5, 2.4, 2.0 | 3 | −6.0 |
| 3,4,5-THBA | Asp146 | 2.1 | 1 | −6.1 | ||
| Phloroglucinol | Leu125, Arg123 | 2.4, 2.6 | 2 | −4.9 | ||
| 3,4-DHBA | Asp146 | 2.8 | 1 | −6.3 | ||
| 4-HBA | - | - | 0 | −6.4 | ||
| 2 | CDK2 | 2,4,6-THBA | Leu83, Gln81, Lys33 | 2.2, 2.3, 2.4 | 3 | −5.6 |
| 3,4,5-THBA | Lys33 | 2.5 | 1 | −5.8 | ||
| Phloroglucinol | Asp145, Lys33 | 2.2,2.4 | 2 | −5.2 | ||
| 3,4-DHBA | Leu83(2), Glu81 | 3.2, 3.1, 2.0 | 3 | −5.8 | ||
| 4-HBA | Lys33 | 2.9 | 1 | −5.7 | ||
| 3. | CDK4 | 2,4,6-THBA | His158, Cys73 | 21, 2.8 | 2 | −5.8 |
| 3,4,5-THBA | Glu74, Cys73, Cys68 | 2.2, 2.8, 1.9 | 3 | −5.8 | ||
| Phloroglucinol | Phe78, Glu74 | 2.1, 2.7 | 2 | −5.0 | ||
| 3,4-DHBA | Cys68, Glu75 | 2.5, 2.7 | 2 | −5.7 | ||
| 4-HBA | His158 | 3.2 | 1 | −5.7 |