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

A quantitative structure activity relationship study was carried out on pyrazolo-triazolo-pyrimidines derivatives to establish the descriptor requirement for the A 3 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 pred 2 and r 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 A 3 receptors. The QSAR study was found to be consistent with the docking study.