Abstract
QSAR study was carried out for a series of steroidal natural products including Oleanic acid derivatives exhibiting protein tyrosine phosphatase 1B inhibitory activity using different physiochemical descriptors to find out the structural features which are crucial for the biological activity. The QSAR study was carried out on V-life Molecular Design Suite software and the derived best QSAR model was derived by partial least square (forward) regression method. The whole dataset was divided into training set (34 compounds) and test set (19 compounds). The statistically significant model with high correlation coefficient (r2 = 0.8215) was selected for further study. The model was further validated by means of crossed squared correlation coefficient (q2 = 0.7685 and pred_r2 = 0.6156) which shows model has good predictive ability. Higher value of F statics (50.6217) also validates significance of model. The optimum QSAR model showed that the parameters chi4pathCluster and SssssCE-index contributed highly positive, while SssNHE-index contributed negatively for protein tyrosine phosphatase 1B inhibitory activity under given statically conditions.
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