Table 8 MM-GBSA results.

From: Cutting-edge Bioinformatics strategies for synthesizing Cyclotriazadisulfonamide (CADA) analogs in next-Generation HIV therapies

Sec61 – Ligand Complex

Energy component (kcal/mol)

ENTROPY (-TΔS)

ΔVDWAALS

ΔEEL

ΔEGB

ΔESURF

ΔGGAS

ΔGSOLV

ΔTOTAL

ΔG binding

CADA

5.79 (0.05)

-45.84 (1.34)

-2.19 (0.43)

7.46 (0.25)

-6.89 (0.07)

-48.04 (1.40)

0.58 (0.26)

-47.46 (1.43)

-32.32 (5.48)

JGL023

3.26 (0.05)

-56.17 (1.42)

-2.83 (1.30)

8.62 (0.58)

-7.53 (0.04)

-59.01 (192)

1.09 (0.58)

-57.92 (2.01)

-50.62 (3.21)

JGL024

3.65 (0.05)

-49.63 (1.49)

-1.57 (0.96)

7.26 (0.27)

-6.87 (0.04)

-51.20 (1.77)

0.39 (0.27)

-50.81 (1.80)

-42.81 (3.37)

JGL032

3.97 (0.04)

-59.30 (1.32)

-4.67 (1.52)

10.51 (0.80)

-8.09 (0.02)

-63.97 (2.01)

2.42 (0.80)

-61.55 (2.17)

-55.95 (3.81)

JGL047

6.12 (0.05)

-45.45 (0.77)

-4.44 (0.96)

8.11 (0.61)

-6.38 (0.18)

-49.89 (1.23)

1.73 (0.64)

-48.16 (1.39)

-41.65 (5.65)

  1. ΔVDWAALS: van der Waals energy; ΔEEL: Electrostatic energies; ΔEGB: Polar solvation energy; ΔESURF: Nonpolar solvation energy; ΔGGAS = ΔVDWAALS + ΔEEL; ΔGSOLV = ΔEGB + ΔESURF; ΔTOTAL = ΔGSOLV + ΔGGAS; ΔG binding = ΔTOTAL – TΔS (Standard deviations are given in parentheses).
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