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Medicinal Chemistry Research

, Volume 23, Issue 5, pp 2554–2563 | Cite as

Descriptors requirement for QSAR analysis of pyrazolo-triazolo-pyrimidine derivative as human A3 receptor antagonists: design of novel furan derivatives and validation by docking

  • Laxman M. PrajapatiEmail author
  • Jimish R. Patel
  • Vijay K. Parmar
Original Research
  • 125 Downloads

Abstract

A quantitative structure activity relationship study was carried out on pyrazolo-triazolo-pyrimidines derivatives to establish the descriptor requirement for the A3 receptor antagonistic activity. In total, seven models with high predictive power were developed using sequential multiple linear regression. The best model was selected having excellent predictivity with \(R_{\text{pred}}^{{^{ 2} }}\) and \(r_{\text{m}}^{2}\) (overall) of 0.903 and 0.854, respectively. The geometrical descriptors like WHIM and 2D-autocorrelation have a positive effect on the potency of the compound. The Sanderson electronegativity has a major effect on the binding of this series with the human A3 receptors. The QSAR study was found to be consistent with the docking study.

Keywords

A3 receptor Pyrazolo-triazolo-pyrimidines 2D-autocorrelation WHIM Sanderson electronegativity Docking 

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Copyright information

© Springer Science+Business Media New York 2013

Authors and Affiliations

  • Laxman M. Prajapati
    • 1
    Email author
  • Jimish R. Patel
    • 1
  • Vijay K. Parmar
    • 2
  1. 1.Department of Pharmaceutical ChemistryShri B M Shah College of Pharmaceutical Education and ResearchModasaIndia
  2. 2.Ramanbhai Patel College of PharmacyCharotar University of Science and TechnologyChangaIndia

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