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Table 2 The specific molecular docking results of 3 compounds and 6 targets

From: Screening the components of Saussurea involucrata for novel targets for the treatment of NSCLC using network pharmacology

Compounds

Targets

PDB ID

Resolution

Affinity

(kcal/mol)

H-Bond

(Dist ≤ 3.0)

UniProt ID

Method

dist from

rmsd l.b

best mode

rmsd u.b

Quercetin

MMP1

966C

1.90 Å

-10.0

6

P03956

X-RAY DIFFRACTION

0

0

MMP3

1HY7

1.50 Å

-8.9

5

P08254

X-RAY DIFFRACTION

0

0

EGFR

3W2S

1.90 Å

-8.8

3

P00533

X-RAY DIFFRACTION

0

0

NQO1

5FUQ

2.04 Å

-6.2

2

P15559

X-RAY DIFFRACTION

0

0

MPO

5WDJ

2.40 Å

-8.9

3

P05164

X-RAY DIFFRACTION

0

0

Luteolin

MMP1

966C

1.90 Å

-10.1

5

P03956

X-RAY DIFFRACTION

0

0

EGFR

3W2S

1.90 Å

-8.8

2

P00533

X-RAY DIFFRACTION

0

0

MET

4EEV

1.80 Å

-7.9

3

P08581

X-RAY DIFFRACTION

0

0

Kaempferol

MMP1

966C

1.90 Å

-9.6

5

P03956

X-RAY DIFFRACTION

0

0