Investigation on the interactions of scutellarin and scutellarein with bovine serum albumin using spectroscopic and molecular docking techniques

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• 作者：Hao Tang ; Zhi-Hao Shi ; Nian-Guang Li ; Yu-Ping Tang…
• 关键词：Scutellarin ; Scutellarein ; Bovine serum albumin ; Interaction ; Equilibrium dialysis ; HPLC ; Fluorescence spectrum ; Molecular docking
• 刊名：Archives of Pharmacal Research
• 出版年：2015
• 出版时间：October 2015
• 年：2015
• 卷：38
• 期：10
• 页码：1789-1801
• 全文大小：2,382 KB
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• 作者单位：Hao Tang (1)
  Zhi-Hao Shi (2)
  Nian-Guang Li (1)
  Yu-Ping Tang (1)
  Qian-Ping Shi (1)
  Ze-Xi Dong (1)
  Peng-Xuan Zhang (1)
  Jin-Ao Duan (1)
  
  1. Jiangsu Collaborative Innovation Center of Chinese Medicinal Resources Industrialization, National and Local Collaborative Engineering Center of Chinese Medicinal Resources Industrialization and Formulae Innovative Medicine, Nanjing University of Chinese Medicine, Nanjing, 210023, China
  2. Department of Organic Chemistry, China Pharmaceutical University, Nanjing, 211198, China
  
• 刊物主题：Pharmacy; Pharmacology/Toxicology;
• 出版者：Springer Netherlands
• ISSN：1976-3786

文摘

The binding abilities of scutellarin (Scu) and scutellarein (Scue) with bovine serum albumin (BSA) were investigated using equilibrium dialysis, high performance liquid chromatography, fluorescence spectroscopy, competitive site marker and molecular docking. The results showed that the average protein binding ratios of Scu and Scue with BSA were (79.85 ± 1.83) and (85.49 ± 1.21) % respectively. Under simulated physiological conditions, the fluorescence data indicated that Scu and Scue bound with BSA through a static mechanism. The thermodynamic parameters indicated that the interactions of Scu-BSA and Scue-BSA mainly occurred by van der Waals forces and hydrogen bonds and it was easier for Scue to bind with BSA than Scu, indicating that the glucuronic acid molecule in Scu decreased the binding affinity. Site competitive marker experiments showed that the binding sites of Scu and Scue mainly located within the sub-domain IIA of BSA. Furthermore, molecular docking studies indicated that one BSA could bind three Scue, while one BSA could carry only two Scu. All these results clearly indicated the interactions of Scu and Scue with BSA, which will lay the foundation for further research to determine the pharmacology and pharmacodynamics of Scu and Scue for treating ischemic cerebrovascular disease. Keywords Scutellarin Scutellarein Bovine serum albumin Interaction Equilibrium dialysis HPLC Fluorescence spectrum Molecular docking