Table 2.
H-bond occupancy for key residues of PARP-1 protein with top three candidates and A927929 overall 40 ns molecular dynamics simulation.
| Name | H-bond interaction | Occupancy | |
|---|---|---|---|
| A927929 | His201:ND1 | /H44 | 58% |
| Gly202:HN | /N24 | 88% | |
| Gly202:HN | /O25 | 100% | |
| Gly202:O | /H44 | 86% | |
| Ser243:HG1 | /O25 | 100% | |
|
| |||
| Isopraeroside IV | Asp105:OD1 | /H53 | 32% |
| Asp105:OD2 | /H53 | 5% | |
| His201:HE2 | /O27 | 17% | |
| Gly202:HN | /O15 | 87% | |
| Gly202:O | /H51 | 44% | |
| Ser243:HG1 | /O15 | 63% | |
| His248:HE2 | /O28 | 71% | |
| His248:HE2 | /O29 | 22% | |
|
| |||
| Picrasidine M | Tyr228:HH | /N27 | 66% |
| Tyr228:HH | /O34 | 87% | |
| Lys242:HZ3 | /O17 | 20% | |
| Tyr246:HH | /N26 | 11% | |
|
| |||
| Aurantiamide acetate | Gly202:HN | /O32 | 6% |
| Gly202:HN | /O34 | 78% | |
| Tyr228:HH | /O8 | 35% | |
| Ser243:HG1 | /O34 | 55% | |
H-bond occupancy cutoff: 0.3 nm.