Table 3.

Average MM-GBSA binding energy calculation of LdmtPRI1-benfotiamine and LdmtPRI1-capecitabine obtained from MD Simulation trajectories.

Energies (kcal/mol)	PRI1-benfotiamine	PRI1-capecitabine
ΔdG_bind	− 69.79 ± 11.49	− 39.39 ± 8.21
ΔdG_bind_Coulomb	19.24 ± 4.91	39.39 ± 5.78
ΔdG_bind_Covalent	2.48 ± 0.26	3.18 ± 0.35
ΔdG_bind_Hbond	− 7.76 ± 0.006	− 1.86 ± 0.002
ΔdG_bind_Lipo	− 24.69 ± 1.74	− 26.35 ± 1.96
ΔdG_bind_Packing	− 0.05 ± 0.001	− 0.00 ± 0.00
ΔdG_bind_vdW	− 51.16 ± 1.89	− 48.16 ± 1.54