2D-QSAR Studies on the Norcantharidin Analogues as Protein Phosphatase 1 and 2A Inhibitors

摘要

The Two-dimensional Quantitative Structure-activity Relationship(2D-QSAR) of a series of novel norcantharidin analogues,which exhibit inhibitory activities of protein phosphatase 1 and 2A(PP1 and PP2A),has been studied with a combined method of ab initio(HF),molecular mechanics(MM+) and statistics.The established 2D-QSAR model(Eq.1) for PP1 shows a reasonable regressive performance(R2 = 0.749),and the hydrophobic property of this molecule plays a decisive role in determining the inhibitory activity of PP1.In addition,the established 2D-QSAR model(Eq.2) for PP2A also shows an acceptable regressive performance(R2 = 0.701),and the dipole moment of the molecule determines the inhibitory activity of PP2A.