title: Quantitative structure-activity relationship and molecular docking studies on designing inhibitors of the perforin.
abstract: 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 IC50by 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.
authors.affiliation: Department of Public Health, Qingdao University Medical College, Qingdao, Shandong, China.
authors.forename: Fucheng
authors.initials: F
authors.lastname: Song
authors.affiliation: Department of Public Health, Qingdao University Medical College, Qingdao, Shandong, China.
authors.forename: Lianhua
authors.initials: L
authors.lastname: Cui
authors.affiliation: Department of Public Health, Qingdao University Medical College, Qingdao, Shandong, China.
authors.forename: Jinmei
authors.initials: J
authors.lastname: Piao
authors.affiliation: Department of Public Health, Qingdao University Medical College, Qingdao, Shandong, China.
authors.forename: Hui
authors.initials: H
authors.lastname: Liang
authors.affiliation: Institute for Computational Science and Engineering, Laboratory of New Fibrous Materials and Modern Textile, The Growing Base for State Key Laboratory, Qingdao University, Qingdao, Shandong, China.
authors.forename: Hongzong
authors.identifier: http://orcid.org/0000-0002-5524-979X
authors.initials: H
authors.lastname: Si
authors.affiliation: Institute for Computational Science and Engineering, Laboratory of New Fibrous Materials and Modern Textile, The Growing Base for State Key Laboratory, Qingdao University, Qingdao, Shandong, China.
authors.forename: Yunbo
authors.initials: Y
authors.lastname: Duan
authors.affiliation: Department of Chemistry, Lanzhou University, Lanzhou, Gansu, China.
authors.forename: Honglin
authors.initials: H
authors.lastname: Zhai
mesh_terms: D000465:Algorithms; D015195:Drug Design; D006801:Humans; D048289:Imidazolidines / Q000737:chemistry* / Q000494:pharmacology*; D062105:Molecular Docking Simulation; D054353:Perforin / Q000037:antagonists & inhibitors* / Q000378:metabolism; D021281:Quantitative Structure-Activity Relationship; D013871:Thiones / Q000737:chemistry / Q000494:pharmacology
chemical_list: D048289:Imidazolidines; D013871:Thiones; D054353:Perforin
keywords: gene expression programming; heuristic method; molecular docking; perforin inhibitor; quantitative structure-activity relationship