Table 3 Affinities of natural compounds with a PEDV 3CL pro (van der Waals and electrostatic forces, polar solvation, SASA, and binding free energy in kJ mol-1)
Compound name | van der Waals energy | Electrostatic energy | Polar solvation energy | SASA energy | Binding energy |
|---|---|---|---|---|---|
ZINC38167083 | -145.387 ± 16.665 | -64.348 ± 14.516 | 120.788 ± 23.081 | -15.260 ± 1.329 | -104.208 ± 19.031 |
ZINC09517223 | -160.024 ± 10.439 | -17.024 ± 6.347 | 59.090 ± 8.067 | -15.334 ± 0.969 | -133.292 ± 9.667 |
ZINC03960761 | -208.091 ± 15.088 | 0.256 ± 0.838 | 49.904 ± 7.742 | -18.689 ± 1.384 | -176.620 ± 16.265 |
ZINC04339983 | -253.374 ± 11.038 | -23.315 ± 9.467 | 130.274 ± 15.800 | -21.740 ± 0.901 | -168.155 ± 13.922 |
ZINC09517238 | -252.970 ± 13.270 | -36.563 ± 11.736 | 156.404 ± 19.576 | -20.851 ± 0.883 | -153.980 ± 12.737 |