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Title 

Molecular dynamics simulation integrating the inhibition kinetics of hydroxysafflor yellow A on α-glucosidase

Authors 

Y XuJinhyuk LeeY D ParkJ M YangJ ZhengQ Zhang

Publisher 

Adenine Press

Issue Date 

2018

Citation 

Journal of Biomolecular Structure & Dynamics

Keywords 

competitive inhibitorhydroxysafflor yellow Ainhibition kineticsmolecular dynamicsα-glucosidase

Abstract 

Inhibition of α-glucosidase has attracted the attention of researchers due to its connection to type-2 diabetes. Hydroxysafflor yellow A (HSYA) extracted from Carthamus tinctorius L. is a natural antioxidant used in traditional Chinese medicine. In this study, the effect of HSYA on α-glucosidase was evaluated using inhibitory kinetics based on the antioxidant properties of HSYA and by performing computational simulation integration methods. HSYA reversibly inhibited α-glucosidase in a competitive inhibition manner and the evaluated kinetic parameters were IC50 = 1.1 ± 0.22 mM and Ki = 1.04 ± 0.23 mM, respectively. The results of spectrofluorimetry showed that the inner hydrophobic regions of α-glucosidase, which are mostly in the active site, were exposed to the surface with increasing HSYA concentrations, indicating that the inactivation of α-glucosidase by HSYA was accompanied by regional unfolding. The molecular dynamics simulations indicated that the four rings of HSYA interact with four residues such as G217, A278, H279, and G280 at the entrance of the active site. Our study provides insight into the inhibition of α-glucosidase and the accompanying structural changes by HSYA. Based on its α-glucosidase-inhibiting effect and its potential as a natural antioxidant, HSYA is a potential agent for treating α-glucosidase-associated type-2 diabetes

ISSN 

0739-1102

Link 

http://dx.doi.org/10.1080/07391102.2017.1300544

Appears in Collections

1. Journal Articles > Journal Articles

Registered Date

2019-05-02


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