Table 3 Comprehensive selectivity analysis of L-Glutaminase Inhibitors.

From: Revolutionizing cancer treatment with Halomonas Aquamarina L-Glutaminase: insights from in vitro and computational studies

Parameter

Tannic Acid

DON

 

Bacterial

Human

Bacterial

Human

Binding Affinity

    

Binding Energy (kcal/mol)

-12.25

-11.26

-5.37

-4.02

Estimated Kd (nM)

1.2

6.0

85,000

298,000

Selectivity Index*

5.0

-

3.5

-

Structural Interactions

    

Hydrogen Bonds

6

3

3

2

π-π Stacking

1

0

0

0

Polar Contacts

8

5

4

3

Energy Decomposition

    

H-bond Energy (kcal/mol)

-8.3

-6.9

-3.8

-2.1

VdW Energy (kcal/mol)

-2.8

-3.1

-1.2

-1.5

π-π Energy (kcal/mol)

-1.15

-1.26

0

0

Pocket Properties

    

Polar Residue Density (%)

67

44

67

44

Binding Volume (Å3)

850

920

850

920

Validation Metrics

    

Consistency Score (%)

94

87

91

78

RMSD (Å)

0.8

1.4

1.1

1.8

  1. *Selectivity index calculated as relative binding affinity (bacterial/human).
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