3D-QSAR Study of 2-Morpholinochromones as Selective Phosphodiesterase-2 Inhibitors

摘要

Three-dimensional quantitative structure activity relationship study on series of 2-morpholinochromones with phosphodiester-ase-2 inhibitory activity was performed using a combination of various thermodynamic,electronic and spatial descriptors.Several statistical regression expressions were obtained using sequential multiple linear regression analysis.The best QSAR model(r >0.80,Fischer test value = 8.45,S< 0.37,change correlation< 0.001)have acceptable statistical quality and predictive potential as indicated by the value of cross-validated squared correlation coefficient(Q~2>0.43).Thermodynamic parameters(standard Gibb's free energy,stretch energy)and electronic parameters(dipole moment,HOMO energy)were found to have significant correlation with biological activity.