In Silico Study of Neurokinin-1 Receptor Antagonists by QSAR Modeling

QSAR studies were performed on a series neurokinin-1 receptor. neurokinin-1 receptor have been analyzed in relation to their physicochemical and molecular properties. On the basis of QSAR studies presented here, the coefficients of Id, IOR, MR, MW, ST, MV, Pz are positive and therefore it may be suggested that denser, bulkier, more polar substituents with more vertices should have positive influence on the activity of NK₁ receptor. and the positive coefficients of ⁰c, ¹χ, ²χ ,³χ ,⁴χ ,⁵χ, W, W_A, and BAC parameters indicate that compounds, which are sterically hindered, are preferable for the activity of NK₁ receptor. The coefficient of hydrophobic parameter (LogP) was found to be negative and this clearly indicates that this parameter has negative influence in determining the activity , also the presence of   group at R₁-position and (-CH₃) group at Z-position should be preferable and the presence of  group at Y-position causes a substantial decrease in activity. The results are critically discussed on the basis of regression data and cross validation techniques. Poglani factor Q and the results of LOO (leave one out) method con?rms the reliability and predictability of the proposed models.