In silico Analysis and Molecular Docking Comparison of Curcumin and Bisdemethoxycurcumin on Transthyretin

Dong-Chan Kim^{1, 2,} and Jae-Ki Ryu¹

¹Department Biomedical Laboratory Science, Gimcheon University, Gimcheon City, 39528, South Korea

²Institute of Health Science Research, Gimcheon University, Gimcheon City, 39528, South Korea

Cite this paper:
Dong-Chan Kim and Jae-Ki Ryu. In silico Analysis and Molecular Docking Comparison of Curcumin and Bisdemethoxycurcumin on Transthyretin. American Journal of Pharmacological Sciences. 2016; 4(2):28-30. doi: 10.12691/ajps-4-2-3

Abstract

In this study, we investigated and compared the binding affinity of curcumin and its derivative, bisdemethoxycurcumin (BDMC), on the chain A domain of the transthyretin (TTR) protein by computational docking studies. The three dimensional crystallographic structure of TTR was obtained from PDB database (PDB ID: 4PMF). Computational docking analysis was performed using PyRx, Autodock Vina, and Discovery Studio Version 4.5 option based on scoring functions. The curcumin showed optimum binding affinity (docking energy) with TTR with the binding energy of -5.08 kcal/mol as compared to the BDMC (-4.76 kcal/mol). These results indicated that curcumin could be more potent ligands to the TTR than BDMC. Therefore, curcumin can be applied to the fields of the TTR-induced alzheimer's disease regulation.

Keywords:
Alzheimer’s disease bisdemethoxycurcumin curcumin in silico molecular docking transthyretin

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