Skip to main content

Table 2 Information of key proteins and compounds by molecular docking

From: Potential mechanism of Ziyin Tongluo Formula in the treatment of postmenopausal osteoporosis: based on network pharmacology and ovariectomized rat model

No

Proteins

PDB ID

Protein structure

Test compounds

Affinity(kcal/mol)

1

AKT1

6NPZ

View full size image

7Omethylisomucronulatol

− 6.8

Baicalein

− 8.4

Beta-sitosterol

− 8.4

Formononetin

− 8.3

Isorhamnetin

− 7.9

Kaempferol

− 7.8

Licochalconea

− 7.5

Luteolin

− 8.1

Quercetin

− 8.0

Wogonin

− 7.5

2

ESR1

4PXM

View full size image

7Omethylisomucronulatol

− 5.7

Baicalein

− 8.1

Beta-sitosterol

− 5.2

Formononetin

− 5.9

Isorhamnetin

− 6.1

Kaempferol

− 7.3

Licochalconea

− 5.5

Luteolin

− 7.2

Quercetin

− 6.3

Wogonin

− 8.0

3

MAPK14

6SFO

View full size image

7Omethylisomucronulatol

− 7.4

Baicalein

− 9.6

Beta-sitosterol

− 7.4

Formononetin

− 9.3

Isorhamnetin

− 8.7

Kaempferol

− 9.2

Licochalconea

− 8.3

Luteolin

− 9.3

Quercetin

− 9.3

Wogonin

− 8.9

4

PTGS2

5F19

View full size image

7Omethylisomucronulatol

− 7.5

Baicalein

− 9.0

Beta-sitosterol

− 7.3

Formononetin

− 8.4

Isorhamnetin

− 9.2

Kaempferol

− 8.1

Licochalconea

− 8.9

Luteolin

− 8.9

Quercetin

− 8.7

Wogonin

− 8.4

5

TNF-α

3M2W

View full size image

7Omethylisomucronulatol

− 7.7

Baicalein

− 9.4

Beta-sitosterol

− 9.2

Formononetin

− 9.0

Isorhamnetin

− 9.1

Kaempferol

− 8.9

Licochalconea

− 8.7

Luteolin

− 9.5

Quercetin

− 9.2

Wogonin

− 9.2

6

TGFβ1

5VQP

View full size image

7Omethylisomucronulatol

− 8.3

Baicalein

− 7.6

Beta-sitosterol

− 7.9

Formononetin

− 9.3

Isorhamnetin

− 8.5

Kaempferol

− 8.4

Licochalconea

− 9.0

Luteolin

− 7.3

Quercetin

− 9.4

Wogonin

− 8.5

  1. Partial result of molecular simulation docking result of binding of key proteins and active components. When the binding energy is less than − 5 kcal/mol, the ligands and receptors are considered to be able to form stable compounds