Identification of Potent Chloride Intracellular Channel Protein 1 Inhibitors from Traditional Chinese Medicine through Structure-Based Virtual Screening and Molecular Dynamics Analysis

Table 2

The detailed binding free energy for IAA-94 and top 3 TCM compounds based on MM-GBSA method.

Energy terms	Binding free energy (Kcal/mol) (SEM)
	IAA-94	Compound 16	Compound 22	Compound 20
	−18.83 (0.11)	−25.28 (0.25)	−18.47 (0.30)	−28.67 (0.17)
	−32.80	−24.52	−91.54	−1.29
	44.62 (0.61)	33.33 (1.24)	40.98 (0.41)	23.05 (0.56)
	−2.09 (0.01)	−3.45 (0.03)	−4.07 (0.02)	−3.62 (0.02)
	−51.64 (0.64)	−114.42 (1.42)	−110.00 (0.44)	−83.84 (0.74)
	42.53 (0.61)	29.89 (1.22)	36.91 (0.40)	19.43 (0.56)
	−9.10 (0.11)	−84.53 (0.35)	−73.10 (0.26)	−64.41 (0.38)

Nonbonded van der Waals. Nonbonded electrostatics. Polar component to solvation. Nonpolar component to solvation. Total gas phase energy. Sum of nonpolar and polar contributions to solvation. Final estimated binding free energy calculated from the terms above. Standard errors of the mean are given in parentheses.