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Table 6 STY4091_2,3- bisphosphoglycerate-independent phosphoglycerate mutase: Top - 10 ZINC compounds from a library of 12,000 drug-like compounds with minimum energy scores / maximum H-bond

From: Genomic landscape of the emerging XDR Salmonella Typhi for mining druggable targets clpP, hisH, folP and gpmI and screening of novel TCM inhibitors, molecular docking and simulation analyses

S. No.

ZINC ID

Score (kcal/mol)

2D Interactions

1

ZINC32918650

−7.3714

Thr360, Thr361, Arg148

2

ZINC20389823

−6.7390

Arg192, Tyr181, Thr360, Arg148, Glu328, Arg259

3

ZINC71777356

−6.4355

Arg148

4

ZINC04718072

−6.2037

Arg261, Asp258, Glu328, Thy330

5

ZINC17748644

−6.1492

Arg192, Asp185, Tyr181, Tyr181, Glu227, Arg148, Arg259, Glu328

6

ZINC01582533

−6.0171

Arg192, Glu328, Asp185, Tyr181, Arg180, Arg259, Arg148, Glu227

7

ZINC68222743

−6.1124

Tyr181, Arg259, Arg148, Tyr361

8

ZINC17043741

−5.8952

Asp185, Arg259, Arg180, Arg148

9

ZINC13136442

−5.6630

Arg148, Tyr361, Thr360

10

ZINC71789643

−5.5325

Glu227, Arg180, Arg259, Arg148, Tyr181, Glu328, Arg192