Table 3 The binding free energy along with other associated energy in the form of MM-GBSA were determined for each complex at 37 °C for 100 ns.

From: Integrating in-silico and experimental validation approaches to unveil the therapeutic mechanism of naringenin against breast cancer

Energies (kcal/mol)

SRC-Naringenin

SRC- Dasatinib

ΔGbind

−58.25

−62.50

ΔGbindCoulomb

−10.35

−12.75

ΔGbindCovalent

3.20

3.50

ΔGbindHbond

−0.78

−0.85

ΔGbindSolvGB

20.15

18.70

ΔGbindvdW

−45.47

−50.30

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