TABLE 4.
Binding free energy calculations of 4EY7 and 4AQD target protein complexed with complexed with dehydronimodipine.
| Categories | 4EY7- dehydronimodipine complex | 4AQD- dehydronimodipine complex | ||
|---|---|---|---|---|
| Values (kj/mol) | Standard deviation (kj/mol) | Values (kj/mol) | Standard deviation (kj/mol) | |
| Van der Waal’s energy | −189.746 | +/−159.137 | −152.635 | +/−152.976 |
| Electrostatic energy | −45.672 | +/−39.198 | −41.095 | +/−34.088 |
| Polar solvation energy | 78.164 | +/−68.852 | 84.734 | +/−67.923 |
| SASA energy | −23.120 | +/−15.227 | −24.459 | +/−14.872 |
| Binding energy | −145.440 | +/−129.163 | −112.873 | +/−11.566 |