Journal: JPR:BioMedRx:An International Journal

Article Id: JPRS-QSAR-0000261
Title: CoMFA and CoMSIA 3D-QSAR Studies on Phenyl ethanolamine Derivatives as Inhibitors of Staphylococcus aureus Phenylalanyl t-RNA Synthetase.
Category: QSAR Studies
Section: Research Article
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    With the objective to design new chemical entities with enhanced inhibitory potencies against Phenylalanyl t-RNA Synthetase (PTS), the 3D-QSAR Comparative Molecular Field Analysis (CoMFA) and comparative molecular similarity indices analysis (COMSIA) studies were carried out on Phenyl ethanolamine derivatives compounds. The CoMFA model yielded satisfactory statistical data with the cross-validated q2 value of 0.88 and the non-cross-validated r2 value of 0.986. The cross-validated q2 value for CoMSIA model was 0.75 and the non-cross-validated r2 value was 0.99. The high leave-one-out (LOO) cross-validated correlation coefficient q2 reveals that the model is a useful tool for the prediction of test set of 10 compounds that were not included in the training set of 38 compounds. The results not only lead to better understanding of structural requirements of PTS inhibitors but also can help in the design of new potent inhibitors.

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    Author(s) Name:

    Ravi Shekar Ananthulaa, S.K. Mahmood a,*

    Affiliation(s) Name:

    aBioinformatics Division, Environmental Microbial Laboratory Department of Botany,
    Osmania University, Hyderabad, Andhra Pradesh 500007, India

     

    *Corresponding author.
    Ravi Shekar Ananthula,
    aBioinformatics Division,
    Environmental Microbial Laboratory
    Department of Botany,
    Osmania University, Hyderabad,
    Andhra Pradesh 500007, India


    Received on:17-10-2012; Revised on: 19-11-2012; Accepted on:10-01-2013

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    Author:

    Ravi Shekar Ananthulaa, S.K. Mahmood a,*

    Title:CoMFA and CoMSIA 3D-QSAR Studies on Phenyl ethanolamine Derivatives as Inhibitors of Staphylococcus aureus Phenylalanyl t-RNA Synthetase.
    Journal:JPR:BioMedRx:An International Journal
    Vol(issue):1 (February)
    Year:2013
    Page No: (160-167)
  • Experimental Methods Keywords

    Methodology:3D-QSAR Studies
    Research Materials:Phenyl ethanolamine Derivatives

Keywords

3D-QSAR; CoMFA; CoMSIA; Phenylalanyl tRNA synthetase; Phenyl Ethanolamine Derivatives; Staphylococcus aureus; Ligand based drug designing

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