Devendra Puntambekar

Publications (1)2.55 Total impact

• Article: 3D-QSAR studies of farnesyltransferase inhibitors: a comparative molecular field analysis approach.

  Devendra Puntambekar, Rajani Giridhar, Mange Ram Yadav
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  ABSTRACT: 3D-QSAR analysis has been performed on a series of previously synthesized benzonitrile derivatives, which were screened as farnesyltransferase inhibitors, using comparative molecular field analysis (CoMFA) with partial least-square fit to predict the steric and electrostatic molecular field interactions for the activity. The CoMFA study was carried out using a training set of 34 compounds. The predictive ability of the model developed was assessed using a test set of eight compounds (r(pred)(2) as high as 0.770). The analyzed 3D-QSAR CoMFA model has demonstrated a good fit, having r(2) value of 0.991 and cross-validated coefficient q(2) value as 0.619. The analysis of CoMFA contour maps provided insight into the possible modification of the molecules for better activity.
  Bioorganic & Medicinal Chemistry Letters 05/2006; 16(7):1821-7. · 2.55 Impact Factor