Table 6 Summary of binding affinities and associated energetic terms, presented in kcal/mol. These values are derived from the analysis of 100 ns molecular dynamics (MD) trajectories for the investigated protein-ligand complexes. The data is present as average ± S.D.

From: Integrating protein interaction and pathway crosstalk network reveals a promising therapeutic approach for psoriasis through apoptosis induction

Energy term

CUR-MMP9

ELE-MMP9

\(\:{{\Delta\:}\text{G}}_{gas}\)

-96.33 ± 5.69

-31.78 ± 1.64

\(\:{{\Delta\:}\text{G}}_{solv}^{GBSA}\)

51.42 ± 4.09

4.92 ± 0.74

\(\:{{\Delta\:}\text{G}}_{solv}^{PBSA}\)

90.17 ± 4.71

32.74 ± 2.63

\(\:{{\Delta\:}\text{G}}_{GBSA}\)

-44.92 ± 3.22

-26.87 ± 1.66

\(\:{{\Delta\:}\text{G}}_{PBSA}\)

-6.16 ± 4.71

0.96 ± 2.98

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