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

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Abstract

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.

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Acknowledgments

This work was supported by National Natural Science Foundation of China (81274058, 21302225), the Program for New Century Excellent Talents by the Ministry of Education (NCET-12-0741), 333 High-level Talents Training Project Funded by Jiangsu Province, Six Talents Project Funded by Jiangsu Province (2013-YY-010), Technology Innovation Venture Fund by Nanjing University of Chinese Medicine (CX201301), Project Funded by the Priority Academic Program Development of Jiangsu Higher Education Institutions, Jiangsu Collaborative Innovation Center of Chinese Medicinal Resources Industrialization (ZDXMHT-1-13).

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  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

    Hao Tang, Nian-Guang Li, Yu-Ping Tang, Qian-Ping Shi, Ze-Xi Dong, Peng-Xuan Zhang & Jin-Ao Duan

  2. Department of Organic Chemistry, China Pharmaceutical University, Nanjing, 211198, China

    Zhi-Hao Shi

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  1. Hao Tang
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Correspondence to Nian-Guang Li or Yu-Ping Tang.

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Tang, H., Shi, ZH., Li, NG. et al. Investigation on the interactions of scutellarin and scutellarein with bovine serum albumin using spectroscopic and molecular docking techniques. Arch. Pharm. Res. 38, 1789–1801 (2015). https://doi.org/10.1007/s12272-014-0541-z

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  • DOI: https://doi.org/10.1007/s12272-014-0541-z

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