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Table 3 Average binding free energies of Nsp4 complexes in kJ mol − 1

From: Structural insights into inhibition of PRRSV Nsp4 revealed by structure-based virtual screening, molecular dynamics, and MM-PBSA studies

Compounds

van der Waals interactions

Electrostatic interactions

Polar solvation

SASA

Binding energy

ZINC38167083

−161.742 ± 16.571

−36.716 ± 14.192

89.570 ± 30.038

−15.652 ± 1.890

−124.540 ± 17.142

ZINC16919178

−202.964 ± 19.700

−14.995 ± 12.321

107.288 ± 24.499

−17.775 ± 1.752

−128.446 ± 13.116

ZINC08792350

− 210.397 ± 12.126

−5.732 ± 4.973

76.102 ± 13.673

−19.303 ± 1.248

−159.330 ± 14.200

ZINC01510656

−145.554 ± 11.730

−3.108 ± 4.634

40.772 ± 10.125

−14.615 ± 1.279

−122.505 ± 12.199

ZINC08877407

−101.513 ± 9.428

−7.238 ± 5.481

40.488 ± 23.110

−9.935 ± 2.168

−78.199 ± 21.645