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Table 2 Molecular docking of the key active compounds of CF with CF’s anti-AD core targets

From: Network pharmacology and molecular docking-based prediction of active compounds and mechanisms of action of Cnidii Fructus in treating atopic dermatitis

Molecule ID

Compound name

Binding energy (kcal/mol)

AKT1

MAPK3

SRC

EGFR

CASP3

PTGS2

MOL003608

Columbianetin acetate

-9.7

-7.3

-8.3

-6.9

-5.2

-4.7

MOL002881

Diosmetin

-9.4

-7.8

-8.7

-7.3

-6.2

-4.9

MOL003584

Xanthoxyletin

-9.8

-7.4

-8.3

-6.9

-5.3

-4.4

MOL003591

Ar-curcumene

-10.5

-7.8

-8.4

-8.3

-6.1

-5.1

MOL003626

Ostruthin

-9.5

-7.6

-7.8

-6.7

-5.1

-4.1

MOL003606

Cniforin A

-9.7

-7.6

-8.4

-7.2

-5.2

-5.0

MOL003624

O-isovalerylcolum Bianetin

-9.9

-7.2

-8.5

-7.5

-5.4

-4.5

MOL003607

Cniforin B

-9.7

-7.9

-8.6

-7.3

-5.7

-4.9

MOL001941

Imperatorin

-9.0

-7.2

-8.1

-6.4

-6.0

-4.2

MOL003605

Cnidimonal

-10.8

-8.1

-8.7

-8.1

-6.2

-5.0