Table 1 Relationship between molecular descriptors and anti-HIV activity in human PBM cells
From: Diverse models for anti-HIV activity of purine nucleoside analogs
Serial number | Basic structure of compound | Substituent (R) | A2 | A4 | A23 | A37 | Anti-HIV activity in human PBM cells (EC50) | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|
Predicted | Reported [25] | ||||||||||
A2 | A4 | A23 | A37 | Â | |||||||
1 | I | 3-[4-(Hydroxymethyl)-2-cyclopent-1-yl] | 0.919 | 3.287 | 9.61 | 2.16 | + | + | ± | − | + |
2 | I | 3-(β-D-1,3-Dioxolanyl) | 0.922 | 3.1 | 9.982 | 2.254 | + | + | ± | − | + |
3 | I | 3-(3-Azido-2,3-dideoxy-β-D-erythro-pentofuranosyl) | 0.903 | 4.599 | 50.599 | 2.197 | + | + | + | − | + |
4 | I | 3-(β-D-2-C-Methyl-ribofuranosyl) | 0.848 | 0.001 | 615.521 | 2.332 | − | − | − | − | − |
5 | II | 4-MeO-Ph | 0.973 | 11.666 | 4.866 | 1.596 | − | − | − | − | − |
6 | II | 4-Me-Ph | 0.972 | 11.15 | 5.338 | 1.614 | − | − | − | − | − |
7 | II | 4-Br-Ph | 0.97 | 11.545 | 3.883 | 1.631 | − | − | − | − | − |
8 | II | 4-NEt2-Ph | 0.976 | 14.051 | 43.583 | 1.531 | − | − | + | + | + |
9 | II | 4-NMe2-Ph | 0.976 | 12.597 | 43.44 | 1.573 | − | − | + | + | + |
10 | II | 2-Thiophenyl | 0.968 | 9.999 | 5.937 | 1.655 | − | − | − | − | − |
11 | II | 3-Thiophenyl | 0.969 | 10.637 | 5.223 | 1.641 | − | − | − | − | − |
12 | III | Et | 0.945 | 6.157 | 7.307 | 1.938 | − | − | − | − | − |
13 | III | Ph | 0.971 | 9.869 | 2.313 | 1.674 | − | − | − | − | − |
14 | III | 4-MeO-Ph | 0.974 | 11.602 | 4.849 | 1.627 | − | − | − | − | − |
15 | III | 3-MeO-Ph | 0.974 | 10.545 | 5.38 | 1.652 | − | − | − | − | − |
16 | III | 2-MeO-Ph | 0.97 | 9.834 | 6.121 | 1.678 | − | − | − | − | − |
17 | III | 4-Me-Ph | 0.973 | 11.081 | 5.436 | 1.648 | − | − | − | − | − |
18 | III | 4-Cl-Ph | 0.971 | 11.307 | 4.712 | 1.661 | − | − | − | − | − |
19 | III | 4-F-Ph | 0.971 | 10.929 | 5.132 | 1.655 | − | − | − | − | − |
20 | III | 2,4-F-Ph | 0.971 | 10.969 | 35.94 | 1.672 | − | − | ± | − | − |
21 | III | 4-NEt2-Ph | 0.974 | 13.458 | 44.566 | 1.555 | − | − | + | + | + |
22 | III | 4-NMe2-Ph | 0.976 | 12.544 | 44.599 | 1.601 | − | − | + | − | − |
23 | III | 2-Thiophenyl | 0.969 | 9.92 | 6.049 | 1.69 | − | − | − | − | − |
24 | III | 3-Thiophenyl | 0.97 | 9.951 | 5.261 | 1.675 | − | − | − | − | − |
25 | III | 4-N3-Ph | 0.961 | 12.091 | 4.532 | 1.611 | − | − | − | − | − |
26 | III | 4-CN-Ph | 0.975 | 12.57 | 4.893 | 1.626 | − | − | − | − | − |
27 | IV | Ph | 0.939 | 0.566 | 6.494 | 1.645 | − | − | − | − | − |
28 | IV | 4-MeO-Ph | 0.889 | 1.923 | 39.143 | 1.609 | − | − | ± | − | − |
29 | IV | 4-NEt2-Ph | 0.907 | 4.048 | 357.424 | 1.551 | + | + | + | + | + |
30 | IV | 4-NMe2-Ph | 0.901 | 2.76 | 344.712 | 1.589 | + | + | + | + | + |
31 | V | Et | 0.878 | 0.018 | 993.843 | 1.986 | − | − | − | − | − |
32 | V | 4-MeO-Ph | 0.937 | 0.982 | 1972.793 | 1.663 | − | − | − | − | − |
33 | V | 4-NEt2-Ph | 2.345 | 0.94 | 16,083.229 | 1.594 | − | − | − | − | − |
34 | V | 4-NMe2-Ph | 0.983 | 0.939 | 12,785.121 | 1.639 | − | − | − | − | − |
35 | V | 2-Thiophenyl | 0.123 | 0.923 | 2081.689 | 1.72 | − | − | − | − | − |
36 | V | 3-Thiophenyl | 0.122 | 0.923 | 2059.054 | 1.706 | − | − | − | − | − |