Table 5 Molecular docking scores. The characteristics of amino acid in the active site, binding energy (Kcal/mol) and inhibition constant KI (µM).

From: Integrating protein interaction and pathway crosstalk network reveals a promising therapeutic approach for psoriasis through apoptosis induction

 

H-bonding

Hydrophobic bonding

Binding energy (kcal/mol)

Inhibition constant KI (µM)

a) Acetylcysteine

MAPK1

Tyr64

Ala35, Tyr36, Thr56, Arg67, Thr68

-5.39

112.07

MAPK3

Arg84, Gly186, Leu187

Thr80, Gln83, Arg87, Arg165, Ala188, Ala189

-6.28

25.04

MMP9

Leu243, Met248, Arg249 (4 H-bond)

Leu222, His226, Pro240, Ala242, Tyr245, Tyr248

-5.54

86.65

RELA

Ser45, Lys122

Asn42, Phe119, Pro129, Pro167, Ile168, Gly171, Leu172

-3.65

2.12

b) Arsenic trioxide

MAPK1

Arg67

Thr63, Gln66, Leu170

-4.9

257.17

MAPK3

Arg87, Arg189, Ile190

Asp192, Tyr222, Phe348

-6.62

12.5

MMP9

Arg249

Glu241, Ala242, Tyr248

-4.87

268.65

RELA

Tyr127

Ser45, Lys49, Met123, Pro129

-4.5

235.41

c) β-elemene

MAPK1

-

Ala35, Tyr36, Ile56, Ser57, Pro58, Tyr64, Arg67, Glu71, Thr68, Asp167, Gly169

-7.99

1.39

MAPK3

-

Ile48, Val56, Ala69, Lys71, Gln122, Asp123, Met125, Thr127, Glu126, Asp128, Leu173

-6.85

9.53

MMP9

-

Leu222, Val223, His226, Gln227, Ala242, Leu243, Tyr245, Pro246, Met247, Tyr248, Arg249, Zn301

-8.29

900.46

RELA

-

Ser45, Phe119, Lys122, Met123, Ile128, Pro129, Pro167, Ile168, Gln171

-6.88

9

d)Bortizomib

MAPK1

Lys54, Asp167

Tyr36, Val39, Tyr64, Arg67, Thr68, Glu71, Gln105, Ser153, Asn154, Leu156, Cys166, Gly169

-8.29

8.44 × 10−1

MAPK3

Lys71, Gln122

Tyr53, Val56, Ala69, Glu88, Asp123, Met125, Asp128, Leu173, Ser170, Asp184

-7.14

5.89

MMP9

Gly188, Pro246, Tyr248

Leu187, leu188, Ala189, His226, Gln227, His236, Ala242, Leu243, Tyr245, ZZn301

-9.16

1.94 × 10−1

RELA

Asn42, Arg132

Ser45, Val46, Phe119, Lys122, Ile128, Pro129, Gly130, Ile168

-5.46

99.98

e)Curcumin

MAPK1

-

Ala35, Tyr36, Lys54, Ile56, Ser57, Pro58, Tyr64, Arg67, Thr68, Glu71, Asp167, Gly169

-9.15

1.98 × 10−1

MAPK3

Thr85, Asp123, Met125, Asp184

Tyr53, Val56, Ala69, Lys71, Ile73, Arg84, Glu88, Ile120, Gln122, Leu124, Cys183, Leu173

-9.87

5.85 × 10−2

MMP9

Glu227, Glu241 Arg249 (2 H-bond)

Gln186, Leu187, Leu188, Ala189, Val223, His226, Pro240, Ala242, Leu243, Tyr245, Met247, Tyr248

-11.59

3.44 × 10−3

RELA

Arg132 (2 H-bond)

Val46, Asn42, Ser45, Phe119, Lys122, Ile128, Pro129, Pro167, Ile168, Gly171

-7.08

6.49

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