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Table 5 The molecular docking data of the synthesized thiophene 2-carboxamide derivatives with 1DD6 (P. aeruginosa)

From: Synthesis, DFT investigations, antioxidant, antibacterial activity and SAR-study of novel thiophene-2-carboxamide derivatives

Code

S (energy score) (Kcal/mol)

Rmsd (refine unit)

Interaction with ligand

Types of interactions

Distance (A)

rseq

E_conf

3a

−7.5553

1.3950

Anilide (Th2) with Trp 28

H-Ï€ interaction

4.17

1

19.4438

3b

−6.6965

1.4268

N-aniline with Leu 39

Aniline (Th5) with Glu 150

H-donor

Ï€-H interaction

2.89

4.30

1

14.8238

3c

−6.1669

1.1349

O-carboxamide (Th2) with Tyr 45

O-carboxamide (Th2) with Lys 71

aniline (Th4) with Tyr 97

aryl azo (Th5) with Tyr 97

H-acceptor

H-acceptor

Ï€-H interaction

Ï€-H interaction

3.08

2.84

3.83

3.85

1

18.9813

5a

−7.6609

1.4058

O-acetyl group with Ser 80

H-acetyl group with His 79

H-acceptor

H-Ï€ interaction

2.95

3.90

1

26.8327

5b

−7.4306

1.4020

O-carboxamide(Th2) with Asn 167

Aniline (Th5) with Val 25

Aryl azo (Th4) with Ser 80

H-acceptor

Ï€-H interaction

Ï€-H interaction

3.32

4.11

4.24

1

25.9591

5c

−6.0538

1.1783

O-acetyl with Lys 215

Aniline (Th5) with Tyr 163

H-acceptor

Ï€-H interaction

3.02

4.51

1

27.1141

7a

−7.4729

1.0919

N-aniline (Th5) with Leu 39

O-carboxamide (Th4) with Asn 41

Anilide (Th4) with Ala 42

H-donor

H-acceptor

Ï€-H interaction

3.07

3.05

4.65

1

−50.3092

7b

−6.2489

0.9195

O-carboxamide (Th2) with Lys 127

O-carboxamide (Th2) with Lys 127

O-carboxamide (Th4) with Tyr 97

Anilide (Th4) with Tyr 97

Aniline (Th5) with Trp 124

H-acceptor

H-acceptor

H-acceptor

Ï€-H interaction

Ï€-H interaction

3.42

2.88

2.92

4.37

4.43

1

−54.4244

7c

−6.5478

1.5580

N-amino (Th3) with Asp 170

Thiophene ring with Ser 80

Thiophene ring with His 79

H-donor

Ï€-H interaction

Ï€-Ï€ interaction

3.29

4.95

3.96

1

−47.9835

Ampicillin

−6.8228

1.2780

O-cyclic amide with His 197

O-carboxyl group with Lys 161

H-acceptor

H-acceptor

3.06

2.88

1

76.1998