Table 3 Molecular Docking results between the potent compounds and PDB: 6F86.

From: Exploring novel thiazolo[5,4-f]quinoline-based scaffolds as promising antimicrobial agents through synthesis and molecular insights

No

Binding

energy

RMSD

Ligands and

amino acids

interaction

Bond type

Distances

(A°)

18

-6.5988

1.8016

O 2 of the

ketonic group

with Ser121

Naphthalene-

ring with Asp49

H-acceptor pi-H

3.46

3.80

19

-6.6951

1.7715

S 31 of the

thiophene-ring

with Lys21

O 10 of the

ketonic group

with Thr175

Thiazole-ring

with Lys21

Aniline-ring

with Lys21

Thiazole-ring

with Pro23

Aniline-ring

with Glu174

H-donor

H-acceptor

pi-H

pi-H

pi-H

pi-H

3.68

3.06

4.36

4.03

4.32

3.63

23

-5.2126

1.1328

S 5 of the

thiophene-ring

with Val97

N 30 of the

nitrile-group

with Ser121

The thiophene-

ring with Ile94

H-donor

H-acceptor pi-H

3.76

3.41

4.40

Chloramphenicol

-5.3271

1.9257

O 20 of the

hydroxyl group

with Asn46

H-donor

2.73

Cephalothin

-6.4089

1.6526

S 8 of the

thiazine-ring

with Thr165

N 14 of the

amid-group

with Gly77

H-donor

H-donor

3.97

3.42