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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 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 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 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 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 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 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