The effects of acrylamide on brain creatine kinase: Inhibition kinetics and computational docking simulation

2009 ◽  
Vol 44 (2) ◽  
pp. 128-132 ◽  
Author(s):  
Zhi-Rong Lü ◽  
He-Chang Zou ◽  
Seong Jin Park ◽  
Daeui Park ◽  
Long Shi ◽  
...  
Keyword(s):  
Creatine Kinase ◽  
Docking Simulation ◽  
Inhibition Kinetics ◽  
Kinase Inhibition ◽  
Computational Docking ◽  
Brain Creatine Kinase

The Effect of Creatine Kinase Inhibition on Contractile Properties of Human Resistance Arteries

2015 ◽  
Vol 29 (2) ◽  
pp. 170-177 ◽  
Author(s):  
Zhila Taherzadeh ◽  
Fares A. Karamat ◽  
Willem M. Ankum ◽  
Joseph F. Clark ◽  
Gert A. van Montfrans ◽  
...  
Keyword(s):  
Creatine Kinase ◽  
Contractile Properties ◽  
Resistance Arteries ◽  
Kinase Inhibition

Inhibition of tyrosinase by fumaric acid: Integration of inhibition kinetics with computational docking simulations

2017 ◽  
Vol 105 ◽  
pp. 1663-1669 ◽  
Author(s):  
Lin Gou ◽  
Jinhyuk Lee ◽  
Jun-Mo Yang ◽  
Yong-Doo Park ◽  
Hai-Meng Zhou ◽  
...  
Keyword(s):  
Fumaric Acid ◽  
Inhibition Kinetics ◽  
Computational Docking ◽  
Docking Simulations

The Effect of Zn2+on Human Brain Creatine Kinase: Unfolding and Aggregation Studies

2009 ◽  
Vol 26 (5) ◽  
pp. 567-574 ◽  
Author(s):  
Zhi-Rong Lü ◽  
Ye-Jing Wang ◽  
Dong-Youn Lee ◽  
Yong-Doo Park ◽  
He-Chang Zou ◽  
...  
Keyword(s):  
Creatine Kinase ◽  
Human Brain ◽  
Brain Creatine Kinase

scholarly journals Biological and Computational Studies for Dual Cholinesterases Inhibitory Effect of Zerumbone

Nutrients ◽  
2020 ◽  
Vol 12 (5) ◽  
pp. 1215 ◽  
Author(s):  
Jayeong Hwang ◽  
Kumju Youn ◽  
Yeongseon Ji ◽  
Seonah Lee ◽  
Gyutae Lim ◽  
...  
Keyword(s):  
Docking Simulation ◽  
Inhibitory Effect ◽  
Potential Effect ◽  
Van Der Waals Interactions ◽  
Inhibitory Effects ◽  
Computational Docking ◽  
In Silico Docking ◽  
Ic50 Values ◽  
Physiological Benefits

Acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) mediate the degradation of acetylcholine (ACh), a primary neurotransmitter in the brain. Cholinergic deficiency occurs during the progression of Alzheimer’s disease (AD), resulting in widespread cognitive dysfunction and decline. We evaluated the potential effect of a natural cholinesterase inhibitor, zerumbone, using in vitro target enzyme assays, as well as in silico docking and ADMET (absorption, distribution, metabolism, excretion, and toxicity) simulation. Zerumbone showed a predominant cholinesterase inhibitory property with IC50 values of 2.74 ± 0.48 µM and 4.12 ± 0.42 µM for AChE and BChE, respectively; however, the modes of inhibition were different. Computational docking simulation indicated that Van der Waals interactions between zerumbone and both the cholinesterases were the main forces responsible for its inhibitory effects. Furthermore, zerumbone showed the best physicochemical properties for both bioavailability and blood–brain barrier (BBB) permeability. Together, in the present study, zerumbone was clearly identified as a unique dual AChE and BChE inhibitor with high permeability across the BBB, suggesting a strong potential for its physiological benefits and/or pharmacological efficacy in the prevention of AD.

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