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Title 

Computational prediction integrating the inhibition kinetics of gallotannin on α-glucosidase

Authors 

L M YueJinhyuk LeeL ZhengY D ParkZ M YeJ M Yang

Publisher 

Elsevier

Issue Date 

2017

Citation 

International Journal of Biological Macromolecules

Keywords 

GallotanninKineticsα-glucosidase

Abstract 

Due to the finding that inhibition of α-glucosidase is directly associated with treatment of several diseases, the development of a selective inhibitor for targeting α-glucosidase is important. Gallotannin (GT) is a natural ingredient that has been used as a food additive and for medicinal applications. In this study, we performed a computational docking experiment involving the pre-simulation of the binding mechanism of GT, and the effect of GT on α-glucosidase was evaluated with inhibitory kinetics based on its polyphenol properties. The computational simulations indicated that the hydroxyl groups of GT interact with several residues near the α-glucosidase active site (Met69, Tyr71, Phe177, Arg212, Asp214, Glu276, His348, Asp349, and Arg439), which could affect the catalytic function of α-glucosidase by retarding substrate access. Subsequent kinetic experiments showed that GT conspicuously inhibited α-glucosidase in a parabolic mixed-type manner (IC50?=?1.31?±?0.03?μM; ?Ki?=?0.41?±?0.032?μM). Our study provides insight into the inhibition mechanism and binding manner of GT to α-glucosidase. Based on its α-glucosidase-inhibiting effect and its demonstrated safety as a naturally derived compound, GT represents a promising potential agent for treatment of α-glucosidase-associated diseases.

ISSN 

0141-8130

Link 

http://dx.doi.org/10.1016/j.ijbiomac.2017.05.106

Appears in Collections

1. Journal Articles > Journal Articles

Registered Date

2019-05-02


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