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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.
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 PP1A, also established dipole moment of the molecule determines the inhibitory activity of PP2A.