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