Table 1.

MM/PBSA results for aldose reductase complexes over the last 50 ns of MD (kcal mol⁻¹; mean ± SEM). ΔE_vdw and ΔE_ele are van der Waals and electrostatic gas-phase terms; ΔG_gas = ΔE_vdw + ΔE_ele; ΔG_solv is the polar + nonpolar solvation free energy; ΔG_total = ΔG_gas + ΔG_solv. Snapshots were taken every 100 ps using a single-trajectory protocol. Negative ΔG_total indicates favorable binding

Complex	ΔEvdw	ΔEele	ΔGsolv	ΔGgas	ΔGtotal
3-Caffeoyl-4-feruloylquinic acid/AR	− 25.61 ± 0.71	− 27.59 ± 1.67	34.98 ± 0.71	− 53.20 ± 2.12	− 18.22 ± 2.23
Chlorogenic acid/AR	− 38.35 ± 1.91	− 22.21 ± 5.80	36.66 ± 3.92	− 60.56 ± 5.57	− 23.90 ± 3.07
Salvianolic acid B/AR	− 50.09 ± 1.72	− 27.26 ± 1.07	42.91 ± 1.42	− 77.35 ± 2.02	− 34.44 ± 2.47