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Quantitative structure–activity relationship and molecular docking studies on designing inhibitors of the perforin
Author(s) -
Song Fucheng,
Cui Lianhua,
Piao Jinmei,
Liang Hui,
Si Hongzong,
Duan Yunbo,
Zhai Honglin
Publication year - 2017
Publication title -
chemical biology and drug design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.59
H-Index - 77
eISSN - 1747-0285
pISSN - 1747-0277
DOI - 10.1111/cbdd.12975
Subject(s) - quantitative structure–activity relationship , perforin , computational biology , docking (animal) , pharmacophore , chemistry , computer science , stereochemistry , biology , biochemistry , cytotoxicity , in vitro , medicine , nursing
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 R 2 .82. Gene expression programming method generated a novel nonlinear function model with R 2 .92 for training set and R 2 .85 for test set. The predicted IC 50 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.