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Table 4 Interacting residues of pathway proteins with Caryophyllene

From: In vitro and in silico analysis of ‘Taikong blue’ lavender essential oil in LPS-induced HaCaT cells and RAW264.7 murine macrophages

Organism

Proteins

Binding Affinity (kcal/mol)

Interaction

H/Alkyl/Covalent bonds

Van der wales bond

Human

IKB-α

-4.9

Ile 83, Leu 110, Leu 117

Asp 73, Asp 75, Leu 80, Gln 112, Thr 121

JNK

-7.2

Arg 72, Leu 76, Leu 77, Ile 86, Ile 147

Glu 73, His 149, Leu 168, Asp 169

p50

-6.0

Lys 92, Ile 94, Tyr 163, Phe 217

Gly 162, Ala 178, Gly 182, Ser 224, Phe 225, Thr 226

p65

-6.1

Lys 37, Val 121, Ala 129

Glu 89, Gln 119, Cys 120, Lys 122, Asp 125, Gln 128

p38

-7.1

Val 38, Ala 51, LyS 53, Leu 75, Ile 84, Leu 104, Leu 167, Leu 171

Glu 71, Thr 106, Asp 168, Phe 169

Mice

IKB-α

-4.9

Met 91, Ile 94, Ala 129, Lys 132, Ala 133

Gly 95, Lys 98

JNK

-7.5

Ile 32, Val 40, Ala 53, Lys 55, Met 108, Met 111, Val 158, Leu 168

Gly 33, Gly 35, Leu 110

p50

-6.0

Ile 94, Val 120, Tyr 163, Arg 161, Phe 217

Lys 92, Thr 122, Glu 157, Gly 162

p65

-5.4

Lys 37, Val 121, Lys 122

Tyr 36, Glu 89, Gln 119, Cys 120, Asp 125, Gln 128

p38

-7.2

Lys 53, Ala 51, Ile 84, Met 109, Leu 167

Tyr 35, Leu 75, Leu 104, Thr 106, His 107, Leu 108, Asp 168