3 years ago

Quantitative structure–activity relationship and molecular docking studies on designing inhibitors of the perforin

Quantitative structure–activity relationship and molecular docking studies on designing inhibitors of the perforin
Jinmei Piao, Hui Liang, Lianhua Cui, Fucheng Song, Hongzong Si, Yunbo Duan, Honglin Zhai
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 could explore the descriptors responsible for bioactivity and gain a best linear model with R2 .82. Gene expression programming method generated a novel nonlinear function model with R2 .92 for training set and R2 .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. The molecular docking analysis of compound 42a shows a detailed binding mode with three hydrogen bond interactions (red dashes) formed with residues TRP-112 and ASP-132.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1111/cbdd.12975

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