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Table 3 Molecular docking results

From: Integrated bioinformatics and network pharmacology to explore the therapeutic target and molecular mechanisms of Bailing capsule on polycystic ovary syndrome

Target

Target (PDB ID)

Target structure

Compound

TotalScore

Crash

Polar

ESR1

7BAA

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Linoleyl acetate

8.3251

-0.9671

1.8737

Cholesteryl palmitate

7.7857

-1.4484

1.5698

Arachidonic acid

7.3428

-1.5082

2.3671

Beta-sitosterol

5.9472

-0.4759

1.1488

Cholesterol

5.0026

-1.3359

1.3577

Cerevisterol

2.8532

-2.9468

2.7649

Peroxyergosterol

2.8468

-3.9172

1.1674

SCR

7NG7

Linoleyl acetate

10.7475

-1.4934

1.1177

Cholesteryl palmitate

10.0593

-2.3824

1.0774

Arachidonic acid

9.7387

-1.2446

2.2609

Beta-sitosterol

5.534

-1.7157

1.4174

Cholesterol

4.8613

-2.5563

1.1546

Cerevisterol

1.1292

-10.2949

2.094

Peroxyergosterol

4.7896

-1.4452

0.0031

JAK2

3UGC

Linoleyl acetate

9.1788

-0.6585

1.0985

Cholesteryl palmitate

10.7189

-1.9226

1.1604

Arachidonic acid

8.88

-1.5142

4.202

Beta-sitosterol

6.0178

-1.5458

0.9794

Cholesterol

7.487

-1.7915

1.3683

Cerevisterol

6.8316

-1.4211

1.3597

Peroxyergosterol

7.1444

-0.7567

1.3823

PIK3CA

7JIU

Linoleyl acetate

8.2547

-0.8585

1.1105

Cholesteryl palmitate

10.453

-1.8973

1.1969

Arachidonic acid

8.133

-0.5848

2.1951

Beta-sitosterol

5.9831

-1.5696

0.9443

Cholesterol

6.4201

-1.1136

0.0312

Cerevisterol

7.6627

-1.7372

2.8771

Peroxyergosterol

5.8684

-1.1701

0.62

PPARG

6MS7

Linoleyl acetate

9.6126

-2.6586

1.7291

Cholesteryl palmitate

7.714

-2.5063

1.1852

Arachidonic acid

10.321

-2.9074

1.933

Beta-sitosterol

4.5381

-5.0033

0.8153

Cholesterol

5.2478

-1.4658

0.004

Cerevisterol

3.5104

-4.1487

0.0116

Peroxyergosterol

3.9174

-2.8043

1.1204

MAPK1

8AOJ

Linoleyl acetate

5.5979

-0.8926

1.6518

Cholesteryl palmitate

6.0008

-1.342

0

Arachidonic acid

5.6337

-1.7517

1.1426

Beta-sitosterol

5.709

-1.7267

1.2469

Cholesterol

6.1031

-1.2571

1.0163

Cerevisterol

3.9207

-1.32

2.8704

Peroxyergosterol

5.3368

-1.1662

1.6262