Three Dimensional Quantitative Structure-Activity Relationships of Sulfonamides Binding Monoclonal Antibody by Comparative Molecular Field Analysis | Zendy

Zhanhui Wang | Zendy; Xingyuan Cao | Zendy; Zhenpeng Kai | Zendy; Ross C. Beier | Zendy; Congming Wu | Zendy; Haiyang Jiang | Zendy; Lin Cheng | Zendy; Jianzhong Shen | Zendy; Xinling Yang | Zendy

Open Access

Three Dimensional Quantitative Structure-Activity Relationships of Sulfonamides Binding Monoclonal Antibody by Comparative Molecular Field Analysis

Author(s) -

Zhanhui Wang,

Xingyuan Cao,

Zhenpeng Kai,

Ross C. Beier,

Congming Wu,

Haiyang Jiang,

Lin Cheng,

Jianzhong Shen,

Xinling Yang

Publication year - 2008

Publication title -

nature precedings

Language(s) - English

Resource type - Journals

ISSN - 1756-0357

DOI - 10.1038/npre.2008.2646.1

Subject(s) - quantitative structure–activity relationship , sulfonamide , chemistry , sulfamerazine , immunoassay , monoclonal antibody , fluorescence polarization immunoassay , hapten , computational biology , antibody , stereochemistry , chromatography , biochemistry , antibiotics , immunology , biology , sulfadiazine

The three-dimensional quantitative structure-activity relationship (3D-QSAR) model of sulfonamide analogs binding a monoclonal antibody (MabSMR) produced against sulfamerazine, was carried out by comparative molecular field analysis (CoMFA). The affinities of MabSMR, expressed as Log10IC50, for 17 sulfonamide analogs were determined by competitive fluorescence polarization immunoassay (FPIA). Removal of two outliers from the initial set of 17 sulfonamide analogs improved the predictability of the models. The 3D-QSAR model of 15 sulfonamides resulted in qcv values of 0.600, and r2 values of 0.995, respectively. This novel study combining FPIA with CoMFA demonstrates that multidisciplinary research can be used as a useful tool to investigate antigen-antibody interactions and provide information required for design of novel haptens, which may result in new antibodies with properties already optimized by an antibodybased immunoassay. Keyword 3D-QSAR, sulfonamides, monoclonal antibody, CoMFA

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