Table 3.

Molecular mechanics and Poisson-Boltzmann surface area (MM-PBSA) resulting values for the 12 different LDH5- chicoric acid complexes^a,b.

Docking pose	VDW	EEL	EPB	ENP	ΔPBSA
1	−41.6	−211.6	245.1	−5.0	−13.1
2	−39.6	−208.1	239.6	−4.5	−12.6
3	−44.4	−250.7	287.8	−4.9	−12.3
4	−42.1	−239.4	262.6	−4.7	−23.6
5	−28.3	−149.4	170.3	−3.8	−11.2
6	−33.4	−245.9	271.2	−4.5	−12.6
7	−41.4	−213.1	255.2	−4.7	−4.0
8	−33.6	−190.4	215.1	−4.0	−12.9
9	−31.3	−157.0	182.2	−4.1	−10.2
10	−26.2	−126.3	146.9	−3.2	−8.8
11	−31.0	−122.0	146.4	−4.1	−10.7
12	−36.4	−211.8	239.0	−4.6	−13.8

^aΔPBSA is the total amount of the electrostatic (EEL), van der Waals (VDW), polar (EPB), and nonpolar (ENP) solvation free energy. ^bData are expressed as kcal/mol.