This study could show that the potent inhibitor of PDE5 from Epimedium sagittatum components. The PDE 5 inhibitors of data set from Xia's study were calculated their properties. Multiple linear regression analysis was used to build the QSAR model. Those properties were associated to drug activities by the QSAR model. This result showed high correlation (R2 = 0.848) with drug activities in this QSAR model. The weights of those properties were -5.359, 6.434, -3.959, 5.149, and 8.689. In the result of prediction, the correlation was employed to predict pIC50 of the ES series (Cialis = 7.988, ES02 = 6.31, ES03a = 9.78, ES03b = 10.03). The docking protocol was used to prove the trend of prediction. This result showed the same trend in docking scores (Cialis = 53.271, ES02 = 57.864, ES03a = 64.260, ES03b = 76.915). According to those results, ES03b was elevated to be a potent inhibitor of PDE5.
IEEE/ACM Transactions on Computational Biology and Bioinformatics