Table 3 Binding energies of selected CSE components with the NF-кB complex according to docking simulations.

From: Anti-inflammatory and antioxidant properties of Camellia sinensis L. extract as a potential therapeutic for atopic dermatitis through NF-κB pathway inhibition

Binding ligand

Amino acid residue that interacts

Docking score

Epigallocatechin

ARG239, LEU236, CYS149, TYR227, GLU184

−7.4 kcal/mol

Catechin

CYS149, LEU236, ARG239, ARG237, GLU184

−7.2 kcal/mol

Caffeine

ARG26, ZN401, HIS187, ALA151, GLU184

−5.5 kcal/mol

Epicatechin

ARG252, LEU236, CYS149, ARG239

−7.0 kcal/mol

Epigallocatechin gallate

GLU184, LEU236, GLY180, ARG239, CYS149, ASN240, ALA228, TYR227, GLU233, ASP198

−7.9 kcal/mol

Epicatechin gallate

HIS 183, ARH239, LEU236, TYR227, ARG232, CYS149, ASN240, ARG237, PHE146

−8.4 kcal/mol

CPUY192018

ARG239, CYS149, GLU184, HIS183, LEU236, TYR227, ARG232, GLU233, PHE146, ILE148, ARG237

−7.8 kcal/mol

Back to article page