Table 8 Molecular interactions of ligands with amino acids of KPC-2 carbapenemase of K. pneumoniae (PDB: ID 2OV5).

From: Therapeutic potential of isolated flavonoids from Anise and coriander aerial parts in antimicrobial efficacy, molecular docking, ADMET, and dynamic simulations

No

Protein

Ligand

3D Structure

Hydrophilic Interactions

Hydrophobic Contacts

No. of

H-Bonds

No. of

Total Bonds

affinity

kcal mol-1

Residue (H- Bond)

Length

Residue (Bond type)

Length

1

KPC-2 carbapenemase of K. pneumoniae (PDB: ID 2OV5)

luteolin7-O-glucopyransoide

His219, (H- Bond)

Thr235, (H- Bond)

Ser130, (H- Bond)

Asn170, (H- Bond)

Glu166, (H- Bond)

Ser130, (H- Bond)

2.49

2.35

2.73

2.78

2.33

2.55

Trp105, (Pi-Pi T shaped)

Thr216, (Pi-sigma)

Thr237, (C-H bond)

5.21

3.91

3.12

6

9

−9.60

2

Rutin

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Ser70, (H- Bond)

Thr237, (H- Bond)

Asn132, (H- Bond)

Asn132, (H- Bond)

Lys73, (H- Bond)

Asn170, (H- Bond)

2.24

2.18

3.00

2.90

2.53

2.54

Trp105, (Pi-Pi T shaped)

Leu167, (alkyl)

Glu276, (Pi-cation)

5.44

4.80

4.85

6

10

−8.50

3

Quercetin

Thr235, (H- Bond)

Glu276, (H- Bond)

2.51

2.77

Trp105, (Pi-Pi T shaped)

Ser70, (C-H bond)

5.12

3.03

2

4

−8.10

4

Ciprofloxacin

Ser130, (H- Bond)

Lys73, (H- Bond)

Ser70, (H- Bond)

2.34

2.51

2.52

Trp105, (Pi-Pi T shaped)

Trp105, (Pi-Pi T shaped)

4.23

3.94

3

5

−7.30

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