QSAR and Molecular Docking Studies on Designing Inhibitors of the Perforin

Quantitative structure–activity relationship (QSAR) studies were performed on a series of 5–Arylidene–2thioxoimidazolidin–4–ones derivatives as the inhibitors of perforin, and to gain insights about the structural determinants for designing new drug molecules. The heuristic method (HM) could explore the descriptors responsible for bioactivity and gain a best linear model with R 0.82. Gene expression programming (GEP) method generated a novel nonlinear function model with R 0.92 for training set, and R 0.85 for test set. The predicted IC50 by QSAR, molecular docking analysis and property explorer applet show that 42a acts as a well-pleasing potent inhibitor for perforin. This study may lay a reliable theoretical foundation for the development of designing perforin inhibitor structures.