Table 8.
Summary of the MD simulations of the NS2B/NS3 proteases in complex with the epigallocatechin molecules.
| NS2B/NS3pro | Molecules | Binding Energy (kcal/mol) | Representative Frame Cluster (%) | ||
|---|---|---|---|---|---|
| Replicate 1 | Replicate 2 | Replicate 1 | Replicate 2 | ||
| DENV2 | EGCG | −30.7 ± 4.7 | −31.9 ± 3.9 | 76.3 | 51.7 |
| EGC | −28.4 ± 5.7 | −25.5 ± 3.1 | 53 | 94 | |
| AcEGCG | −48.5 ± 4.3 | −38.7 ± 3.8 | 78.6 | 83.4 | |
| YFV | EGCG | −28.1 ± 4.8 | −25.3 ± 4.2 | 91.2 | 87.1 |
| EGC | −23.6 ± 5.8 | −24.6 ± 5.6 | 65.2 | 81.8 | |
| AcEGCG | −25.7 ± 4.5 | −40.4 ± 3.7 | 87.7 | 85.9 | |
| WNV | EGCG | −38.1 ± 5.4 | −25.1 ± 5.2 | 68.8 | 96.1 |
| EGC | −21.4 ± 3.2 | −25.8 ± 4.8 | 89 | 78.2 | |
| AcEGCG | −38.8 ± 4.4 | −43.5 ± 3.5 | 83.6 | 77.1 | |
| ZIKV | EGCG | −22.7 ± 5.8 | −36.0 ± 6.0 | 59.8 | 26.3 |
| EGC | −26.0 ± 2.9 | −27.0 ± 3.5 | 57.4 | 74.7 | |
| AcEGCG | −27.9 ± 5.0 | −31.2 ± 4.5 | 91.3 | 41.1 | |