Mol. No.
Molecular Formula
Binding Energy in ΔG Kcal/Mol.
Binding Energy with Cluster Size (Number of Conformations).
Value in brackets are cluster size
Non – GA Docking
GA Docking
1
2
3
1
C
11
H
10
N
2
S
-9.42
-9.734
-9.7 (26)
-9.44 (1)
-8.84 (2)
2
C
11
H
10
N
2
S
-9.83
-8.172
-8.1 (32)
-8.13 (3)
-8.08 (4)
3
C
11
H
10
N
2
S
-9.20
-8.071
-8.07 (10)
-8.05 (21)
-7.69 (2)
4
C
12
H
12
N
2
OS
-8.87
-8.324
-8.3 (17)
-8.09 (2)
-7.61 (1)
5
C
11
H
10
N
2
OS
-9.84
-8.208
-8.21 (36)
-8.10 (6)
-7.50 (1)
6
C
12
H
12
N
2
OS
-9.74
-8.912
-8.9 (23)
-8.40 (1)
-8.18 (1)
7
C
17
H
14
N
2
S
-12.62
-12.58
-12.5 (8)
-11.85 (3)
-11.65 (2)
8
C
17
H
14
N
2
OS
-12.11
-12.30
-12.30 (19)
-11.99 (2)
-11.98 (1)
9
C
18
H
16
N
2
OS
-12.12
-10.63
-10.64 (14)
-10.16 (2)
-10.08 (2)
10
C
17
H
13
N
3
O
-12.50
-10.21
-10.21 (3)
-10.19 (20)
-9.86 (1)
11
C
18
H
15
N
3
O
-10.69
-11.56
-11.5 (23)
-11.3 (1)
-11.1 (1)
12
C
17
H
13
N
3
O
2
-12.03
-11.36
-11.37 (21)
-11.1 (1)
-10.7 (2)
13
C
13
H
13
N
3
-10.42
-10.22
-10.22 (15)
-9.7 (1)
-9.5 (1)
14
C
16
H
13
N
3
O
2
-11.14
-11.34
-11.35 (49)
-10.5 (2)
-10.1 (2)
15
C
17
H
14
N
2
O
-12.49
-12.68
-12.68 (27)
-12.1 (1)
-11.8 (1)
16
C
11
H
11
N
3
O
-9.30
-9.89
-9.89 (35)
-9.2 (3)
-8.9 (1)
17
C
17
H
14
N
2
O
2
-10.96
-11.18
-11.19 (34)
-10.4 (2)
-9.6 (1)
18
C
17
H
13
ClN
2
O
-12.99
-12.64
-12.64 (29)
-11.9 (4)
-11.7 (7)
19
C
18
H
13
ClN
2
O
-11.91
-12.16
-12.17 (12)
-11.6 (2)
-11.3 (1)
20
C
5
H
7
N
3
S
-6.21
-5.98
-5.98 (12)
-5.9 (4)
-5.7 (1)
Table 7:
Binding energies and cluster size for Pyrimidine class of compounds while docked with Enoyl ACP Reductase (PDB Ref. No.: 2NTV).
