Table 5.
Comparison of key residues of 19d, RVX-208, Olaparib in protein BRD4 and PARP1 binding patterns.
| Molecular | Docking score (kcal/mol) |
Interactive residues (within 2.5 Å) |
|||||
|---|---|---|---|---|---|---|---|
| BRD4(BD1) | BRD4(BD2) | PARP1 | BRD4(BD1) | BRD4(BD2) | PARP1 | ||
| Rvx-208 | ‒6.96 | ‒7.60 | ‒ | Trp81, Pro82, Val87, Leu92, Tyr139, Asn140 | Trp374, Pro375, Leu385, Gly386, Leu387, Asn433 | ‒ | |
| Olaparib | ‒ | ‒ | ‒10.94 | ‒ | ‒ | His862, Gly863, Arg878, Ala880, Tyr889, Tyr896, Ala898, Ser904, Glu988 | |
| 19d | ‒8.80 | ‒7.23 | ‒7.51 | Pro82, Phe83, Leu92, Tyr139, Asn140, Asp144, Asp145 | Trp374, Pro375, Tyr432, Asn433, His437, Glu438 | His862, Gly863, Arg878, Ala898, Ile872, Gly876, Phe897, Ser904, Glu988 | |
‒Not applicable.