Medicinal Chemistry Research

, Volume 20, Issue 2, pp 192–199 | Cite as

3D-QSAR studies of 4-quinolone derivatives as high-affinity ligands at the benzodiazepine site of brain GABAA receptors

  • Anand Gaurav
  • Mange R. Yadav
  • Rajani Giridhar
  • Vertika Gautam
  • Ranjit Singh
Original Research
First Online:
Received:
Accepted:

Abstract

Three dimensional quantitative structure activity relationship approach using CoMFA and CoMSIA was applied to a series of 4-quinolone derivatives as high-affinity ligands at the benzodiazepine site of brain GABAA receptors. For the purpose, 27 compounds were used to develop models. 3D-QSAR models with high-squared correlation coefficient of up to 0.979 for CoMFA and 0.931 for CoMSIA were established. The robustness of the model was confirmed with the help of leave one out cross-validation method with r cv 2 values of up to 0.526 and 0.546 for CoMFA and CoMSIA, respectively. Developed models highlighted the importance of shape of the molecules, i.e., steric descriptors for GABAA receptor binding.

Keywords

GABA 3D-QSAR CoMFA CoMSIA Leave one out PLS analysis 
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Copyright information

© Springer Science+Business Media, LLC 2010

Authors and Affiliations

  • Anand Gaurav
    • 1
  • Mange R. Yadav
    • 2
  • Rajani Giridhar
    • 2
  • Vertika Gautam
    • 1
  • Ranjit Singh
    • 1
  1. 1.School of Pharmaceutical SciencesShobhit UniversityMeerutIndia
  2. 2.Pharmacy Department, Faculty of Technology and Engineering, KalabhavanThe M.S University of BarodaVadodaraIndia

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