Prediction of Dihydrodipicolinate synthase inhibtors using Docking and QSAR

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 K_i values

S. No	Inhibitors	K_i 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