Table 13: Complexation Gibbs free energy and its
components for the 24 virtually designed AVSH (Table 11).
|
Analogsa |
Mwb |
ΔΔHMMc |
ΔΔGsolvd |
ΔΔTSvibe |
ΔΔGcompf |
|
|
g/mol |
kcal/mol |
µM |
||||
|
6A-Dihydro |
761 |
-0.35 |
0.59 |
-0.58 |
0.82 |
13.3 |
|
6B-Dihydro |
851 |
0.74 |
1.7 |
-0.94 |
3.39 |
26.87 |
|
6C-Dihydro |
865 |
-3.68 |
2.39 |
1.88 |
-3.17 |
4.46 |
|
6D-Dihydro |
831 |
0.39 |
0.56 |
2.5 |
-1.54 |
6.96 |
|
6E-Dihydro |
803 |
-1.71 |
2.84 |
0.79 |
0.35 |
11.67 |
|
6F-Dihydro |
769 |
-10.84 |
1.49 |
5.67 |
-15.02 |
0.17 |
|
6A-Arteether |
789 |
-0.89 |
1.67 |
0.92 |
-0.13 |
10.24 |
|
6B-Arteether |
879 |
-1.06 |
0.75 |
-0.93 |
0.62 |
12.6 |
|
6C-Arteether |
893 |
-5.53 |
2.04 |
1.71 |
-5.2 |
2.56 |
|
6D-Arteether |
859 |
-1.79 |
1.14 |
6.59 |
-7.24 |
1.46 |
|
6E-Arteether |
831 |
-1.05 |
5.06 |
1.77 |
2.24 |
19.63 |
|
6F-Arteether |
797 |
-11.89 |
-0.62 |
6.94 |
-19.45 |
0.05 |
|
6A-Artémether |
775 |
-0.23 |
1.69 |
0.71 |
0.75 |
13.05 |
|
6B-Artémether |
865 |
0.75 |
1.54 |
-0.5 |
2.78 |
22.76 |
|
6C-Artémether |
879 |
-1.67 |
1.72 |
0.71 |
-0.66 |
8.85 |
|
6D-Artémether |
845 |
0.54 |
0.67 |
4.53 |
-3.33 |
4.27 |
|
6E-Artémether |
817 |
0.86 |
5.32 |
0.2 |
5.97 |
54.52 |
|
6F-Artémether |
783 |
-10.6 |
-0.07 |
7.85 |
-18.52 |
0.07 |
|
6A-Artésunate |
861 |
9.02 |
0.22 |
-6.08 |
15.33 |
707.42 |
|
6B-Artésunate |
951 |
6.64 |
6.74 |
-1 |
14.38 |
546.06 |
|
6C-Artésunate |
965 |
2.99 |
8.07 |
-1.49 |
12.56 |
331.67 |
|
6D-Artésunate |
931 |
7.3 |
7.08 |
1.47 |
12.91 |
364.78 |
|
6E-Artésunate |
903 |
6.78 |
5.53 |
1.61 |
10.7 |
199.04 |
|
6F-Artésunate |
869 |
0.67 |
0.68 |
5.56 |
-4.21 |
3.35 |
