Dataset Used
The present study was carried out on 23 eperimentally proved inhibitors of DHDPS with Ki value known. The information regarding these inhibitors, classified as potent, moderate and slightly weak, was obtained from the literature and Brenda database. The IUPAC names of these inhibitors along with Ki values are shown in Table 1.
Table
1. Dataset of
23 inhibitors along with their experimentally calculated Ki values
|
S.
No |
Inhibitors
|
Ki values (mM) |
|
Inh-1 |
2-oxobutanoate |
0.83 |
|
Inh-2 |
2-oxoheptanedioate |
0.17 |
|
Inh-3 |
2-oxopentanoate |
0.7 |
|
Inh-4 |
3-bromo-2-oxopropanoate |
1.6 |
|
Inh-5 |
3-fluoro-2-oxopropanoate |
0.22 |
|
Inh-6 |
2,4-dioxopentanoic acid |
0.005 |
|
Inh-7 |
(2R)-2-amino-3-(2-aminoethylsulfanyl)propanoic
acid |
2.4 |
|
Inh-8 |
(2S)-2-aminocyclopentan-1-one |
12 |
|
Inh-9 |
(2R)-2-azaniumyl-4-hydroxy-4-oxobutanoate |
0.09 |
|
Inh-10 |
4-oxo-1H-pyridine-2,6-dicarboxylic acid |
22 |
|
Inh-11 |
2,6-dioxoheptanedioic
acid |
0.156 |
|
Inh-12 |
Dimethyl
4-oxo-1H-pyridine-2,6-dicarboxylate |
6.9 |
|
Inh-13 |
Pyridine-2,6-dicarbonitrile |
0.35 |
|
Inh-14 |
Pyridine-2,6-dicarboxylate |
11 |
|
Inh-15 |
Oxaldehydate |
0.028 |
|
Inh-16 |
(3R)-3-aminooxolan-2-one |
8 |
|
Inh-17 |
Benzene-1,3-dicarboxylic acid |
15 |
|
Inh-18 |
(2S)-2-amino-4-oxobutanoic
acid |
0.27 |
|
Inh-19 |
1-oxidopyridin-1-ium-2,6-dicarboxylic
acid |
0.06 |
|
Inh-20 |
(2S)-2-azaniumyl-3 sulfinopropanoate |
6.1 |
|
Inh-21 |
(2S)-2-azaniumyl-5-hydroxy-5-oxopentanoate |
9 |
|
Inh-22 |
4-oxobutanoic acid |
0.3 |
|
Inh-23 |
(1R)-cyclohex-3-ene-1,3-dicarboxylic acid |
15 |