Table 1:CXCR4 chemokine GPCR inhibitors docked against 3ODU. | ||||||||
Sr. No |
Drug molecule |
Est. Free Energy of Binding (kcal/mol) |
Estimated InhibitionConstant, Ki (mM) |
vdW + Hbo nd + desolve Energy (kcal/mol) |
Electrostatic Energy (kcal/mol) |
Total Intermolecular Energy (kcal/mol) |
||
1 |
6,6-dimethyl-5,6- dihydroimidazo[2,1- b] [1,3] thiazol-3- yl) methyl N,N’- dicyclohexylimidothiocarbamate |
-9.17 |
190.68 |
-8.42 |
-2.32 |
-10.74 |
||
2 |
2-Pyrrolidinone |
-3.35 |
3.51 |
-3.33 |
-0.002 |
-3.35 |
||
3 |
Linalool oxide |
-4.12 |
958.57 |
-5.62 |
-0.08 |
-5.69 |
||
4 |
Upiol |
-4.15 |
905.78 |
-4.72 |
-0.08 |
-4.80 |
||
5 |
1,2- Benzenedicarboxylic acid, bis (2-ethylhexyl) ester |
-5.56 |
84.15 |
-8.62 |
0 |
-8.62 |
||
6 |
Ellagic acid |
-6.10 |
33.63 |
-5.63 |
-0.54 |
-6.17 |
||
7 |
Gallic acid |
-4.38 |
616.49 |
-4.18 |
-0.43 |
-4.61 |
||
8 |
Ferulic acid |
-4.81 |
299 |
-5.42 |
-0.01 |
-5.43 |
||
9 |
Vanillin |
-4.23 |
793.80 |
-4.44 |
-0.06 |
-4.51 |
||
10 |
1,2,3-Cyclopentanetriol |
-4.09 |
997.44 |
-4.14 |
-0.31* |
-4.45 |
||
11 |
Astragalin |
-5.69 |
67.14 |
-5.59 |
-0.54 |
-6.63 |
||
12 |
Aurantiamide acetate |
-6.02 |
38.98 |
-8.39 |
-0.26 |
-8.64 |
||
13 |
Chlorogenic acid |
-5.89 |
47.86 |
-6.82 |
-0.64 |
-7.46 |
||
14 |
Isoquercetin |
-5.52 |
63.07 |
-6.43 |
-0.50 |
-6.93 |
||
15 |
Crypto-chlorogenic acid |
-4.66 |
384.07 |
-6.30 |
-0.27 |
-6.57 |
||
16 |
Kaempferol |
-5.90 |
47.40 |
-6.16 |
-0.38 |
-6.53 |
||
17 |
Niaziminin |
-3.96 |
1.25 |
-6.64 |
-0.05 |
-6.70 |