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Journal of Structural Chemistry

, Volume 59, Issue 7, pp 1544–1554 | Cite as

3D QSAR Modeling and Molecular Docking Studies on a Series of Triazole Analogues as Antibacterial Agents

  • A. Ghaleb
  • A. Aouidate
  • A. Sbai
  • M. Bouachrine
  • T. Lakhlifi
Article
  • 6 Downloads

Abstract

The 3D QSAR analysis using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) techniques is performed on novel nalidixic acid based 1,2,4-triazole derivatives suggested earlier as antibacterial agents. The CoMFA and CoMSIA models employed for a training set of 28 compounds gives reliable values of Q2 (0.53 and 0.52, respectively) and R2 (0.79 and 0.85, respectively). The contour maps produced by the CoMFA and CoMSIA models are used to determine a three-dimensional quantitative structure-activity relationship. Based on the 3D QSAR contours new molecules with high predicted activities are designed. In addition, surflex-docking is performed to confirm the stability of predicted molecules in the receptor.

Keywords

3D QSAR CoMFA CoMSIA molecular docking antibacterial triazole 

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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  • A. Ghaleb
    • 1
  • A. Aouidate
    • 1
  • A. Sbai
    • 1
  • M. Bouachrine
    • 2
  • T. Lakhlifi
    • 1
  1. 1.Faculty of ScienceMoulay Ismail UniversityMeknesMorocco
  2. 2.ESTMoulay Ismail UniversityMeknesMorocco

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