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. 2023 May 15;24(10):8789. doi: 10.3390/ijms24108789

Figure 9.

Figure 9

Energy components of the compounds calculated by the MM/GBSA and MM/PBSA in the 3CLpro. Enthalpic components of baicalein in MM/GBSA (A) and MM/PBSA (B) analysis and its binding free energy (ΔGb) decomposed to the enthalpy (ΔH) and entropy (-TΔS) terms in the MM/GBSA (C) and MM/PBSA (D) calculations. Correspondingly, enthalpic components and binding free energy (ΔGb) terms for CHA-12 in the MM/GBSA and MM/PBSA calculations are respectively illustrated in (E–H). Enthalpic components and binding free energy (ΔGb) terms for CHA-384 in the MM/GBSA and MM/PBSA calculations are respectively illustrated in (I–L). Enthalpic components and binding free energy (ΔGb) terms for CHA-37 in the MM/GBSA and MM/PBSA calculations are respectively illustrated in (M–P). Enthalpic components and binding free energy (ΔGb) terms for hirsutenone in the MM/GBSA and MM/PBSA calculations are respectively illustrated in (Q–T). Enthalpic components and binding free energy (ΔGb) terms for CHA-378 in the MM/GBSA and MM/PBSA calculations are respectively illustrated in (U–X). VDWAALS: van der Waals energy, EEL: electrostatic energy, EGB: polar solvation energy calculated by the MM/GBSA, ESURF: non-polar solvation energy calculated by the MM/GBSA, EPB: polar solvation energy calculated by the MM/PBSA, ENPOLAR: non-polar solvation energy calculated by the MM/PBSA.