Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (11): 1259-1263.doi: 10.3866/PKU.WHXB20051113

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Studies on Three-dimensional QSAR of Muscarinic Receptor Agonists

ZHU Jun; NIU Yan; LÜ Wen; LEI Xiao-ping   

  1. School of Pharmaceutical Sciences, Peking University, Beijing 100083
  • Received:2005-04-20 Revised:2005-06-13 Published:2005-11-15
  • Contact: LEI Xiao-ping E-mail:leixp@bjmu.edu.cn

Abstract: Three dimensional structure-activity relationship of 55 muscarinic receptor agonists were studied using comparative molecular field analysis (CoMFA) technique. The relationship between the activities and structures was significant with cross-validated value (q2), non-cross-validated value (R2) and standard error of estimate (SEE) of 0.507, 0.982 and 0.218, respectively. The result indicated that there is a good correlation between the distribution of molecular steric and electrostatic field and bioactivity. This model can not only well predict the activity of the compound in the training set and test set, but also contribute to gain further insights into the requirements for potential agonists and rational design of novel molecules based on the CoMFA contour plots.

Key words: M1 receptor, Agonists, CoMFA, Quantitative structure-activity relationships(QSAR)