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A 3D-QSAR Study on C-3 Substituted 4,6-Dichloroindole-2- Carboxylic Acids with Comparative Molecular Field Analysis

SONG Huai-en, SHEN Jian-hua*, WEN Ren*, JIANG Hua-liang   

  1. 1.Department of Medicinal Chemistry, Fudan University, Shanghai 200032, China;
    2.Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China
  • Received:2003-11-18 Revised:2004-05-10 Online:2004-06-15 Published:2004-06-15
  • Contact: SHEN Jian-hua*, WEN Ren*

Abstract: Aim and Method Comparative molecular field analysis (CoMFA), a three dimensional quantitative struc-ture-activity relationship (3D-QSAR) method was applied to a novel series of C-3 substituted 4,6-dichloroindole-2-carboxylic acids to study the relationship between their structure and the affinity for the glycine site of the NMDA receptor. Result The coefficients of cross-validation q2 and non cross-validation r2 for the model established by the study are 0.744 and 0.993, respectively, the value of variance ratio F is 261.343, and standard error estimate (SE) is 0.039. Conclusion These values indicate that the CoMFA model may have a good prediction for the activity of C-3 substituted 4, 6-dichloroin- dole-2-carboxylic acids. As a consequence, the predicted activity values of new designed compoumds supports our conclusion from the model.

Key words: D-QSAR, D-QSAR, CoMFA, CoMFA, C-3 substituted 4,6-dichloroindole-2-carboxylic acids, C-3 substituted 4,6-dichloroindole-2-carboxylic acids, NMDA receptor, NMDA receptor

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