eng Science and Education Publishing American Journal of Pharmacological Sciences 2327-672X 2016-03-25 4 2 28 30 10.12691/ajps-4-2-3 AJPS2016423 article Dong-Chan Kim channok@naver.com 1 2 Jae-Ki Ryu 2 Department Biomedical Laboratory Science, Gimcheon University, Gimcheon City, 39528, South Korea 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. http://pubs.sciepub.com/ajps/4/2/3/ajps-4-2-3.pdf Alzheimer's disease bisdemethoxycurcumin curcumin in silico molecular docking transthyretin