Table 3 The calculated free binding energies for the ligand- thymidylate synthase (TS) complexes (kcal/mol).

From: Design, synthesis, and biological evaluation of novel 6-(4-aminopiperidin-1-yl)-substituted benzyl-3-methylpyrimidine-2,4(1H,3H)-dione derivatives as potential anticancer agents targeting thymidylate synthase

Compound

∆G bind

∆G bind H−bond

∆G bind vdW

∆G bind Coulomb

5 h

−56.35

−0.45

−38.59

−12.78

5 g

−61.25

−1.05

−39.54

−22.63

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