2D-QSAR, Docking Studies, and In Silico ADMET Prediction of Polyphenolic Acetates as Substrates for Protein Acetyltransferase Function of
Glutamine Synthetase of Mycobacterium tuberculosis
Table 1
Structures of PA used in the 2D-QSAR analysis with corresponding TAase and antimycobacterial activities.
Compound
R1
R2
R3
Antimycobacterial activity
TAase activity
MIC
−log MIC
#
log(/ )
1
H
NHCOC5H11
H
2
5.69897
220
45
3.689210
2
H
NHCOC4H9
H
2
5.69897
210
51
3.614649
3
*
H
NHCOC3H7
H
2
5.69897
205
54
3.658541
4
H
NHCOCH3
H
3
5.522879
151
105
3.187751
5
H
NHCOC2H5
H
3
5.522879
110
130
2.927449
6
H
OCOCH3
OCOCH3
12
4.920819
100
142
2.847712
7
H
SCOCH3
H
14
4.853872
Nonenzymatic
8
H
OCOC2H5
OCOC2H5
14
4.853872
152
98
3.160654
9
C10H21
OCOCH3
OCOCH3
20
4.69897
105
125
2.903090
10
C6H13
OCOCH3
OCOCH3
30
4.522879
110
130
2.927449
11
*
C10H21
OCOCH3
H
40
4.39794
160
95
3.226396
12
*
H
OCOC3H7
OCOC3H7
50
4.30103
198
60
3.271359
13
*
H
OCOCH3
H
60
4.221849
148
115
3.109564
14
H
OH
OH
80
4.09691
Not a substrate
Test set.
#Values are mean of three observations in triplicate with variation less than 5%.
