Studies to reveal the nature of interactions between catalase and curcumin using computational methods and optical techniques.
Studies to reveal the nature of interactions between catalase and curcumin using computational methods and optical techniques.
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DOI：
10.1016/j.ijbiomac.2016.11.050
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发表时间：
2017-02
影响因子：
8.2
通讯作者：
Moosavi-Movahedi AA
中科院分区：
文献类型：
--
作者：
Mofidi Najjar F;Ghadari R;Yousefi R;Safari N;Sheikhhasani V;Sheibani N;Moosavi-Movahedi AA
姜黄素是一种重要的抗氧化化合物，被广泛报道为减少许多疾病并发症的有效成分。然而，其活动的详细机制仍然知之甚少。我们发现姜黄素能显著提高牛肝过氧化氢酶（BLC）活性。用计算方法研究了姜黄素的作用机理。我们认为姜黄素可能通过改变其狭窄通道的瓶颈来激活BLC。分子动力学模拟数据表明，在酶的结构上放置姜黄素可以增加BLC狭窄通道的瓶颈尺寸，使底物易于进入活性位点。姜黄素存在时，由于瓶颈氨基酸之间的距离增加，底物的入口空间从250 Å3增加到440 Å3。此外，姜黄素存在时，BLC的固有荧光发射增加，表明过氧化氢酶三级结构发生了变化，猝灭的可能性较小。我们还使用了圆二色（CD）光谱偏振法来确定姜黄素如何改变酶的二级结构。在不同浓度姜黄素的作用下，过氧化氢酶的α-螺旋含量增加。
Curcumin is an important antioxidant compound, and is widely reported as an effective component for reducing complications of many diseases. However, the detailed mechanisms of its activity remain poorly understood. We found that curcumin can significantly increase catalase activity of BLC (bovine liver catalase). The mechanism of curcumin action was investigated using a computational method. We suggested that curcumin may activate BLC by modifying the bottleneck of its narrow channel. The molecular dynamic simulation data showed that placing curcumin on the structure of enzyme can increase the size of the bottleneck in the narrow channel of BLC, and readily allow the access of substrate to the active site. Because of the increase of the distance between amino acids of the bottleneck in the presence of curcumin, the entrance space of substrate increased from 250 Å3 to 440 Å3. In addition, the increase in emission of intrinsic fluorescence of BLC in presence of curcumin demonstrated changes in tertiary structure of catalase, and possibility of less quenching. We also used circular dichroism (CD) spectropolarimetry to determine how curcumin may alter the enzyme secondary structure. Catalase spectra in the presence of various concentrations of curcumin showed an increase in the amount of α-helix content.
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影响因子：
2.9
作者：
Balasubramanyam, M;Koteswari, AA;Mohan, V
通讯作者：
Mohan, V
影响因子：
3.3
作者：
Bolaños-García, VM;Ramos, S;Mas-Oliva, J
通讯作者：
Mas-Oliva, J
影响因子：
5.6
作者：
GOUET, P;JOUVE, HM;DIDEBERG, O
通讯作者：
DIDEBERG, O
影响因子：
8.6
作者：
Hanwell MD;Curtis DE;Lonie DC;Vandermeersch T;Zurek E;Hutchison GR
通讯作者：
Hutchison GR
影响因子：
5.6
作者：
Laskowski, Roman A.;Swindells, Mark B.
通讯作者：
Swindells, Mark B.