title: QSAR of acute toxicity of halogenated phenol to green fluorescent protein by using density functional theory.
abstract: A novel approach was established to predict toxicity of environmental pollutants by using green fluorescent protein (GFP) as bio-marker. In the approach, recombinant Escherichia coli was constructed to express GFP. The toxicity values (-lgEC (50)) of 14 halogenated phenols to recombinant E. coli with GFP gene were measured. And optimized calculation was carried out at B3LYP/6-31G* level using density functional theory method. Based on the MTLSER model, the obtained parameters were taken as theoretical descriptors to establish the novel QSAR model for predicting -lgEC (50) (R (2) = 0.922). The model includes two variables (standard entropy (S (θ)) and the most negative atomic net charges of the molecule (q (-))). The results of cross-validation test (q (2) = 0.868) indicate the model of this study has optimum stability, which shows that it is feasible to predict to toxicity of chemistry utilizing recombinant E. coli with GFP gene.
authors.affiliation: College of Biological, Chemical Sciences and Engineering, Jiaxing University, 118 Jiahang Road, Jiaxing 314001, Zhejiang, People's Republic of China.
authors.forename: X X
authors.initials: XX
authors.lastname: Liu
authors.forename: J Y
authors.initials: JY
authors.lastname: Li
authors.forename: J X
authors.initials: JX
authors.lastname: Yu
authors.forename: Sh Q
authors.initials: ShQ
authors.lastname: Sun
authors.forename: Y J
authors.initials: YJ
authors.lastname: Wang
authors.forename: H X
authors.initials: HX
authors.lastname: Liu
mesh_terms: D015415:Biomarkers / Q000378:metabolism; D004785:Environmental Pollutants / Q000633:toxicity*; D004926:Escherichia coli / Q000187:drug effects / Q000378:metabolism; D049452:Green Fluorescent Proteins / Q000378:metabolism*; D008956:Models, Chemical; D010636:Phenols / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D023382:Toxicity Tests, Acute
chemical_list: D015415:Biomarkers; D004785:Environmental Pollutants; D010636:Phenols; D049452:Green Fluorescent Proteins