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Acta Chimica Sinica >

2012 , Vol. 70 >Issue 06: 796 - 802

DOI: https://doi.org/10.6023/A1109071

Special Topic

AT1R-based Virtual Screening Model for Bioactive Components from Traditional Chinese Medicines and Its Mechanism Study

  • Wu Qiong ,
  • Kang Hong ,
  • Wang Huanhuan ,
  • Gao Jun ,
  • Zhu Ruixin ,
  • Kang Tingguo
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  • a School of Pharmacy, Liaoning University of Traditional Chinese Medicine, Dalian 116600, China;
    b School of Life Sciences and Technology, Tongji University, Shanghai 200092, China;
    c School of Information Engineering, Shanghai Maritime University, Shanghai 201306, China

Received date: 2011-09-07

  Revised date: 2011-11-28

  Online published: 2011-12-19

Supported by

Project supported by the National Natural Science Foundation of China (No. 30976611), the Specialized Research Fund for the Doctoral Program of Higher Education of China (No. 2010-0072120050).

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Abstract

The traditional Chinese medicine (TCM) has a significant effect on the treatment of cardiovascular diseases and some has been widely used in clinical therapy, such as Uncaria, Astragalus and Motherwort. The previous research found that Rhy could lower blood pressure; Calycosin in Astragalus could relax vascular smooth muscle, protect cardiovascular and cerebrovascular; and Leonurine could increase telangiectasia, improve abnormity of hemorheology; however, the mechanism of these was not clear. Here, the structure of receptor AT1, which was the main target of cardiovascular diseases, has been modeled based on the crystal structure of bovine rhodopsin; meanwhile, the interaction of receptor AT1 antagonists to receptor AT1 was compared with that of the active compounds in TCMs. The results indicated that Calycosin and Leonurine could bind the residues Try113, Lys199, Gln257, Ser105 by hydrogen bonds, and the mechanism was similar with receptor AT1 antagonists which bound with the residues His183, Lys199, His256, Gln257,Ser105, Ser109, Tyr113, Asn200. In this study, the mechanism of some TCM active compounds was explained on molecular level, which provided a foundation for further screening and rational design of AT1R antagonists from traditional Chinese medicine.

Key words： angiotensin Ⅱ type 1 receptor; active components in traditional Chinese medicine; homology model; molecular docking; molecular mechanism

Cite this article

Wu Qiong , Kang Hong , Wang Huanhuan , Gao Jun , Zhu Ruixin , Kang Tingguo . AT1R-based Virtual Screening Model for Bioactive Components from Traditional Chinese Medicines and Its Mechanism Study[J]. Acta Chimica Sinica, 2012 , 70(06) : 796 -802 . DOI: 10.6023/A1109071

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