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 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.