橙皮素
化学
抗氧化剂
分子动力学
IC50型
橙皮苷
活动站点
类黄酮
对接(动物)
动力学
立体化学
生物化学
酶
体外
计算化学
护理部
病理
替代医学
物理
医学
量子力学
作者
Yan Gong,Xiuyuan Qin,Yuanyuan Zhai,Hao Hao,Jinhyuk Lee,Yong‐Doo Park
标识
DOI:10.1016/j.ijbiomac.2017.03.072
摘要
The α-glucosidase inhibitor is of interest to researchers due to its association with type-2 diabetes treatment. Hesperetin is a flavonoid with natural antioxidant properties. This paper presents an evaluation on the effects of hesperetin on α-glucosidase via inhibitory kinetics using a Molecular Dynamics (MD) simulation integration method. Due to the antioxidant properties of hesperetin, it reversibly inhibits α-glucosidase in a slope-parabolic mixed-type manner (IC50=0.38±0.05mM; Kslope=0.23±0.01mM), accompanied by tertiary structural changes. Based on computational MD and docking simulations, two hesperetin rings interact with several residues near the active site on the α-glucosidase, such as Lys155, Asn241, Glu304, Pro309, Phe311 and Arg312. This study provides insight into the inhibition of α-glucosidase by binding hesperetin onto active site residues and accompanying structural changes. Hesperetin presents as a potential agent for treating α-glucosidase-associated type-2 diabetes based on its α-glucosidase-inhibiting effect and its potential as a natural antioxidant.
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