Table 15: Complexation Gibbs free energy and its components for the
virtually designed AVSH from VSP moiety substitution (Table 13).
Analogsa |
Mwb |
ΔΔHMMc |
ΔΔGsolvd |
ΔΔTSvibe |
ΔΔGcompf |
g |
g/mol |
kcal/mol |
µM |
||||
1/7/2001 |
861 |
-11.09 |
0.11 |
9.19 |
-20.17 |
0.04 |
1/1/2001 |
862 |
-8.13 |
0.37 |
8.43 |
-16.18 |
0.13 |
1/2/2001 |
881 |
-10.14 |
0.91 |
5.79 |
-15.02 |
0.17 |
1/3/2001 |
848 |
-10.33 |
2.15 |
8.27 |
-16.44 |
0.12 |
2/4/2001 |
815 |
-10.13 |
2.25 |
6.5 |
-14.38 |
0.21 |
3/4/2001 |
980 |
-6.93 |
0.57 |
1.77 |
-8.13 |
1.14 |
9/1/2001 |
864 |
-9.49 |
1.09 |
5.26 |
-13.66 |
0.25 |
1/1/2002 |
877 |
-8.25 |
1.51 |
6.76 |
-13.5 |
0.26 |
5/1/2002 |
897 |
-7.53 |
1.5 |
4.21 |
-10.25 |
0.64 |
13-5-2 |
987 |
-12.32 |
0.81 |
2.62 |
-14.13 |
0.22 |
2/5/2002 |
860 |
-12.34 |
-0.3 |
9.2 |
-21.84 |
0.03 |
1/1/2003 |
861 |
-16.97 |
2.81 |
-1.67 |
-12.49 |
0.35 |
1/6/2003 |
845 |
-11.93 |
1.38 |
6.09 |
-16.64 |
0.11 |
1/5/2003 |
861 |
-14.7 |
1.45 |
3.64 |
-16.89 |
0.1 |
5/4/2003 |
852 |
-10.05 |
0.95 |
0.39 |
-9.49 |
0.79 |
6/1/2003 |
1081 |
-11.21 |
1.43 |
-4.57 |
-5.21 |
2.55 |
2/1/2003 |
843 |
-12.41 |
2.8 |
3.43 |
-13.04 |
0.3 |
7/6/2003 |
932 |
-13.65 |
1.55 |
-0.35 |
-11.74 |
0.42 |
1/7/2003 |
860 |
-10.48 |
1.72 |
4.37 |
-13.13 |
0.29 |
1/1/2004 |
875 |
-7.3 |
0.03 |
7.35 |
-14.62 |
0.19 |
1/5/2004 |
876 |
-26.73 |
-1.19 |
8.51 |
-36.44 |
0.0005 |
1/8/2004 |
874 |
-19.11 |
3.52 |
-0.05 |
-15.54 |
0.15 |
8/1/2004 |
939 |
-6.32 |
-0.03 |
1.73 |
-8.08 |
1.16 |
1/9/2004 |
910 |
-26.64 |
-1.5 |
6.38 |
-34.52 |
0.0008 |
9/10/2004 |
861 |
-10.52 |
2.3 |
3.97 |
-12.18 |
0.38 |
10/1/2004 |
875 |
-19.4 |
2.29 |
5.08 |
-22.19 |
0.02 |
1/11/2004 |
888 |
-20.33 |
2.35 |
-1.44 |
-16.54 |
0.11 |
1/1/2005 |
895 |
-10.44 |
1.86 |
2.2 |
-10.78 |
0.55 |
1/3/2005 |
881 |
-10.27 |
2.56 |
4.01 |
-11.72 |
0.43 |
2/1/2005 |
878 |
-9.71 |
2.3 |
3.05 |
-10.46 |
0.6 |
1/5/2005 |
896 |
-14.98 |
1.84 |
3.06 |
-16.19 |
0.13 |
1/10/2005 |
875 |
-10.96 |
2.32 |
4.49 |
-13.14 |
0.29 |
12/6/2005 |
863 |
-13.8 |
2.55 |
4.43 |
-15.68 |
0.14 |
2/3/2005 |
863 |
-10.54 |
1.47 |
5.18 |
-14.25 |
0.21 |
13-7-5 |
1003 |
-20.07 |
2.4 |
-7.15 |
-10.51 |
0.6 |
4/3/2005 |
927 |
-9.24 |
1.87 |
2.7 |
-10.07 |
0.67 |
1/1/2006 |
911 |
-7 |
1.61 |
2.05 |
-7.44 |
1.38 |