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3D-QSAR Analysis of DDPH Derivatives for α1-Adrenoceptor Antagonist Activity

FANG Hao, LU Jing-fen*, XIA Lin   

  1. 1.Department of Medicinal Chemistry, Shandong University, Jinan 250012, China;
    2.State Key Laboratories of Natural and Biomimetic Drugs, Peking University, Beijing 100083, China;
    3.Department of Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, China
  • Received:2005-01-18 Revised:2005-08-10 Online:2005-09-15 Published:2005-09-15
  • Contact: LU Jing-fen*

Abstract: Aim and methods The study of three-dimensional quantitative structure-activity relationship (3D-QSAR) of DDPH and its derivatives has been performed using Apex-3D programme. Results The result indicates that substituents of para- and ortho-positions in phenyl ring of aryloxyalkylamine greatly influence the bioactivity. Conclusion The biophore model and 3D-QSAR equation help us not only further understand receptor-ligand interactions, but also design new compounds with better bioactivity.

Key words: Apex-3D, Apex-3D, α1-adrenoceptor, α1-adrenoceptor, antagonist, antagonist, 3D-QSAR, 3D-QSAR

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