Table 3 Average MM-GBSA binding energy calculation of LdmtPRI1-benfotiamine and LdmtPRI1-capecitabine obtained from MD Simulation trajectories.

From: Identification of potential inhibitor against Leishmania donovani mitochondrial DNA primase through in-silico and in vitro drug repurposing approaches

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

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