Table 2 The docking scores of top 25 ligands and their interactions with SH2 domain of STAT3.

From: Identification of novel STAT3 inhibitors for liver fibrosis, using pharmacophore-based virtual screening, molecular docking, and biomolecular dynamics simulations

S. no

Compound ID

Docking score

Interacting residues

Bond type

Distance

1

Ref

− 7.2334

GLU 638

H-donor

3.07

SER 613

H-acceptor

3.18

GLN 635

H-acceptor

3.53

2

5459840

− 11.2812

ARG 518

H-acceptor

2.85

SER 521

H-acceptor

3.17

ARG 518

H-acceptor

3.04

ARG 593

H-acceptor

2.84

ARG 518

Ionic

2.85

ARG 518

ionic

3.98

3

SANC00347

− 10.2663

VAL 637

H-donor

2.89

LYS 591

H-acceptor

3.15

SER 613

pi-H

4.22

4

ZINC47009207

− 9.2654

GLU 523

H-donor

2.92

ARG 518

H-acceptor

3.15

SER 521

H-acceptor

3.17

ARG 593

H-acceptor

3.29

5

sa32

− 9.1425

GLU 523

H-donor

3.71

ARG 593

H-donor

4.38

ARG 593

H-acceptor

3.01

MET 586

Pi-H

3.1

6

SANC00352

− 10.1882

LYS 591

H-acceptor

3.48

SER 636

H-acceptor

3.23

GLU 638

pi-H

4.29

7

SANC00512

− 9.9356

GLU 594

H-donor

2.80

GLN 635

H-acceptor

3.21

LYS 626

H-acceptor

3.21

8

442659

− 9.4941

GLU 523

H-donor

3.58

ARG 593

H-acceptor

2.97

TYR 674

Ionic

2.92

9

10885340

− 9.7567

GLU 612

H-donor

3.12

LYS 591

H-acceptor

2.86

SER 613

H-acceptor

2.99

10

ZINC44978511

− 9.1258

MET 586

H-donor

4.17

GLU 530

H-donor

3.07

ARG 593

H-acceptor

3.30

11

ZINC23543539

− 9.0425

GLU 523

H-donor

2.83

GLU 530

H-donor

3.28

ARG 593

H-acceptor

2.93

12

SANC00856

− 9.4064

GLU 594

H-donor

2.79

LYS 591

H-acceptor

3.05

SER 613

H-acceptor

3.03

13

SANC01083

− 8.2785

ILE 634

H-donor

3.01

GLU 594

H-donor

2.91

SER 636

H-acceptor

3.12

14

6-KA6-TP

− 8.1504

MET 586

H-donor

3.81

GLU 523

H-donor

2.84

GLU 523

pi-H

3.73

15

ZINC48237730

− 8.3923

MET 586

H-donor

3.78

MET 586

H-donor

3.75

GLU 523

pi-H

4.36

16

16736655

− 8.1621

GLU 523

H-donor

3.36

ARG 593

H-acceptor ionic

3.17

GLU 523

H-acceptor ionic

3.81

17

9957384

− 7.9068

ARG 595

H-acceptor

2.90

LYS 591

Ionic

2.86

SER 636

pi-H

4.32

18

ZINC20540819

− 7.8776

MET 586

H-donor

3.99

GLU 523

pi-H

3.76

MET 586

pi-H

4.60

19

7-KA7-TP

− 7.8152

MET 586

H-donor

3.79

GLU 523

H-donor

2.83

GLU 523

pi-H

3.72

20

8.3-Formylcoumarin

− 7.7606

GLU 594

H-donor

2.77

GLU 594

H-donor

2.89

GLU 638

H-acceptor

3.21

21

BB-III-18

− 7.7005

GLU 523

H-donor

2.98

ARG 593

H-acceptor

3.10

TYR 674

pi-H

3.92

22

Sa5

− 8.6211

GLU 594

H-donor

2.89

ILE 634

Pi-H

4.78

SER 636

Pi-H

4.38

23

Sa10

− 7.7093

MET 586

H-donor

3.51

GLU 523

H-donor

3.64

TYR 674

Pi-H

3.51

24

Sa12

− 9.7339

MET 586

H-donor

3.97

TYR 674

H-pi

4.26

GLU 523

Pi-H

3.70

25

Sa15

− 8.06696

TYR 674

H-pi

4.23

MET 586

Pi-H

4.15

PRO 675

Pi-H

3.94

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