Table 1.
List of Bcl-2 nsSNP under study and corresponding binding free energy, potential energy and essential dynamics analysis from the Auto Dock Vina [52] and MD simulations, respectively.
| Bcl-2 Wild Type and nsSNP | Venetoclax ΔG (kcal/mol) | Potential Energy (kJ/mol) | ED 2D Projection (nm2) |
|---|---|---|---|
| Wild-Type | −9.1 | −739988 | 184.58 |
| G8E | −9.4 | −757365 | 206.09 |
| D34Y | −9.9 | −736337 | 159.06 |
| A43T | −10.2 | −757057 | 156.19 |
| H94P | −9.0 | −753942 | 110.99 |
| L97P | −8.1 | −754350 | 210.22 |
| F104S | −10.5 | −757091 | 199.99 |
| S105F | −10.5 | −756523 | 243.53 |
| S105P | −9.1 | −754278 | 155.57 |
| R129C | −9.1 | −757121 | 167.43 |
| G203S | −9.2 | −756615 | 169.39 |
| R207W | −9.5 | −756785 | 166.20 |
| G233S | −9.3 | −757958 | 177.83 |