Molecular Modeling and Spectroscopic Studies on the Interaction between Phentolamine Mesylate and Myoglobin

Acta Chimica Sinica ›› 2010, Vol. 68 ›› Issue (15): 1494-1498. Previous Articles Next Articles

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谱学与分子模拟研究甲磺酸酚妥拉明与肌红蛋白作用的分子机理

毛慧¹，孔凡彬²，赵国政¹，赵波*^{,1，沈敬山*^,3}

(¹江苏省生物功能材料重点实验室南京师范大学化学与环境科学学院南京 210097)
(²河南科技学院资源与环境学院新乡 453003)
(³中国科学院上海药物研究所上海 201203)

投稿日期:2009-08-25 修回日期:2010-03-12 发布日期:2010-04-21
通讯作者: 赵波 E-mail:zhaobo@njnu.edu.cn

Molecular Modeling and Spectroscopic Studies on the Interaction between Phentolamine Mesylate and Myoglobin

Mao Hui¹ Kong Fanbin² Zhao Guozheng¹ Zhao Bo*^{,1 Shen Jingshan*^,3}

(¹Jiangsu Key Laboratory of Biofunctional Materials, College of Chemistry and Environmental Science, Nanjing Normal University, Nanjing 210097)
(²School of Resource and Environment Science, Henan Institute of Science and Technology, Xinxiang 453003)
(³Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203)

Received:2009-08-25 Revised:2010-03-12 Published:2010-04-21
Contact: ZHAO Bo E-mail:zhaobo@njnu.edu.cn

Abstract

The molecular interaction mechanism of phentolamine mesylate (PM) with myoglobin (Mb) was investigated by UV absorption and fluorescence spectra in combination with molecular modeling under the simulated physiological conditions. The results revealed that the binding site number and apparent binding constant were 1 and 5.27×10⁴ L•mol^－1, respectively. Furthermore, molecular modeling results indicated that PM could bind to the site 1of Mb. Hydrophobic interaction, hydrophilic interaction, hydrogen bond formation and electrostatic interaction could account for the binding of PM. The hydrophobic interactions between the PM and Trp, Tyr, Phe of Mb lead to decrease of UV absorption and fluorescence quenching. Negative value of Δ shows that the binding reaction is thermodynamically favorable.

Key words: phentolamine mesylate (PM), myoglobin (Mb), interaction, molecular modeling

Cite this article

ZHAO Bo. Molecular Modeling and Spectroscopic Studies on the Interaction between Phentolamine Mesylate and Myoglobin[J]. Acta Chimica Sinica, 2010, 68(15): 1494-1498.

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谱学与分子模拟研究甲磺酸酚妥拉明与肌红蛋白作用的分子机理

Molecular Modeling and Spectroscopic Studies on the Interaction between Phentolamine Mesylate and Myoglobin

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