Table 4.

MM-PBSA calculations of binding affinity for eight selected drugs and SAM.

Complexes	Binding (kj / mol)	SASA (kj / mol)	Polar Solvation (kj / mol)	Electrostatic (kj / mol)	Van der Waals (kj / mol)
Hesperidin	−166.759 +/- 2.938	−23.518 +/- 0.072	327.379 +/- 2.124	−215.678 +/- 2.658	−254.942 +/- 1.784
Entrectinib	−171.784 +/- 1.635	−23.523 +/- 0.053	180.869 +/- 1.036	−78.331 +/- 1.580	−250.800 +/- 1.155
Osi-027	−110.927 +/- 1.676	−19.411 +/- 0.038	183.292 +/- 1.146	−60.872 +/- 1.354	−213.936 +/- 1.025
Mk3207	−134.973 +/- 1.814	−21.603 +/- 0.126	158.480 +/- 2.169	−38.778 +/- 1.657	−233.071 +/- 2.064
Rimegepant	−209.740 +/- 1.690	−22.181 +/- 0.068	99.705 +/- 0.639	−5.437 +/- 1.340	−281.828 +/- 1.373
Gs-9667	−128.897 +/- 2.006	−18.201 +/- 0.071	132.429 +/- 1.512	−62.692 +/- 1.491	−180.433 +/- 1.472
Sonedenoson	−129.205 +/- 1.845	−17.312 +/- 0.057	127.457 +/- 1.833	−67.639 +/- 1.670	−171.711 +/- 1.194
Regadenoson	−118.419 +/- 2.273	−17.685 +/- 0.045	225.210 +/- 1.721	−146.241 +/- 1.896	−179.704 +/- 1.171
SAM	−81.029 +/- 2.157	−16.564 +/- 0.067	172.481 +/- 2.493	−78.414 +/- 2.029	−158.531 +/- 1.326