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. 2022 Jun 13;22:158. doi: 10.1186/s12906-022-03629-7

Table 3.

The interaction of the ECN with various protein targets using molecular docking analysis

Ligand-protein interaction Binding energy
(Kcal/mol)
Hydrogen bonds Hydrogen bond amino acids Hydrophobic interactions
ECN-JNK −6.0 1 Arg25 Leu363, Leu23, Lys24, Asn9, Ala510
ECN-NF-κB −6.0 3 His58, Ser112, Thr60 Ile110
ECN-COX-2 −7.4 2 His2212, Asn2382 Phe2210, His2207, Val2442, Ala2450, His2388, His2386, Ala2446
ECN-TNF-α −8.1 1 Tyr151 Leu57, Tyr59, Tyr119

The molecular docking analysis showed multiple H-bonds and hydrophobic bonds of the ECN with various protein targets such as JNK, NF-κB, COX-2, and TNF-α. Additionally, the molecular docking analysis also showed the binding energies of the ECN with various protein targets and the amino acid involved in the interaction