title: Investigation of an Immunoassay with Broad Specificity to Quinolone Drugs by Genetic Algorithm with Linear Assignment of Hypermolecular Alignment of Data Sets and Advanced Quantitative Structure-Activity Relationship Analysis.
abstract: A polyclonal antibody against the quinolone drug pazufloxacin (PAZ) but with surprisingly broad specificity was raised to simultaneously detect 24 quinolones (QNs). The developed competitive indirect enzyme-linked immunosorbent assay (ciELISA) exhibited limits of detection (LODs) for the 24 QNs ranging from 0.45 to 15.16 ng/mL, below the maximum residue levels (MRLs). To better understand the obtained broad specificity, a genetic algorithm with linear assignment of hypermolecular alignment of data sets (GALAHAD) was used to generate the desired pharmacophore model and superimpose the QNs, and then advanced comparative molecular field analysis (CoMFA) and advanced comparative molecular similarity indices analysis (CoMSIA) models were employed to study the three-dimensional quantitative structure-activity relationship (3D QSAR) between QNs and the antibody. It was found that the QNs could interact with the antibody with different binding poses, and cross-reactivity was mainly positively correlated with the bulky substructure containing electronegative atom at the 7-position, while it was negatively associated with the large bulky substructure at the 1-position of QNs.
authors.affiliation: Guangdong Provincial Key Laboratory of Food Quality and Safety, Guangdong Provincial Engineering & Technique Research Centre of Food Safety Detection and Risk Assessment, South China Agricultural University , Guangzhou 510642, China.
authors.forename: Jiahong
authors.initials: J
authors.lastname: Chen
authors.affiliation: Guangdong Provincial Key Laboratory of Food Quality and Safety, Guangdong Provincial Engineering & Technique Research Centre of Food Safety Detection and Risk Assessment, South China Agricultural University , Guangzhou 510642, China.
authors.forename: Ning
authors.initials: N
authors.lastname: Lu
authors.affiliation: Guangdong Provincial Key Laboratory of Food Quality and Safety, Guangdong Provincial Engineering & Technique Research Centre of Food Safety Detection and Risk Assessment, South China Agricultural University , Guangzhou 510642, China.
authors.forename: Xing
authors.initials: X
authors.lastname: Shen
authors.affiliation: Guangdong Provincial Key Laboratory of Food Quality and Safety, Guangdong Provincial Engineering & Technique Research Centre of Food Safety Detection and Risk Assessment, South China Agricultural University , Guangzhou 510642, China.
authors.forename: Qiushi
authors.initials: Q
authors.lastname: Tang
authors.affiliation: Guangdong Provincial Key Laboratory of Food Quality and Safety, Guangdong Provincial Engineering & Technique Research Centre of Food Safety Detection and Risk Assessment, South China Agricultural University , Guangzhou 510642, China.
authors.forename: Chijian
authors.initials: C
authors.lastname: Zhang
authors.affiliation: School of Pharmaceutical Sciences and Institute of Human Virology, Sun Yat-sen University , 132 East Circle at University City, Guangzhou 510006, China.
authors.forename: Jun
authors.initials: J
authors.lastname: Xu
authors.affiliation: Guangdong Provincial Key Laboratory of Food Quality and Safety, Guangdong Provincial Engineering & Technique Research Centre of Food Safety Detection and Risk Assessment, South China Agricultural University , Guangzhou 510642, China.
authors.forename: Yuanming
authors.initials: Y
authors.lastname: Sun
authors.affiliation: Tropical Medicine Institute and South China Chinese Medicine Collaborative Innovation Center, Guangzhou University of Chinese Medicine , Guangzhou 510405, China.
authors.forename: Xin-An
authors.initials: XA
authors.lastname: Huang
authors.affiliation: Guangdong Provincial Key Laboratory of Food Quality and Safety, Guangdong Provincial Engineering & Technique Research Centre of Food Safety Detection and Risk Assessment, South China Agricultural University , Guangzhou 510642, China.
authors.forename: Zhenlin
authors.initials: Z
authors.lastname: Xu
authors.affiliation: Guangdong Provincial Key Laboratory of Food Quality and Safety, Guangdong Provincial Engineering & Technique Research Centre of Food Safety Detection and Risk Assessment, South China Agricultural University , Guangzhou 510642, China.
authors.forename: Hongtao
authors.initials: H
authors.lastname: Lei
mesh_terms: D000465:Algorithms; D004797:Enzyme-Linked Immunosorbent Assay; D024841:Fluoroquinolones / Q000276:immunology / Q000494:pharmacology*; D010078:Oxazines / Q000276:immunology / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D015363:Quinolones / Q000494:pharmacology*; D012680:Sensitivity and Specificity
chemical_list: D024841:Fluoroquinolones; D010078:Oxazines; D015363:Quinolones; C078052:pazufloxacin
keywords: QSAR; broad specificity; immunoassay; pazufloxacin; quinolone