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Int. J. Mol. Sci. 2012, 13(5), 6334-6351; doi:10.3390/ijms13056334

Investigation of Antigen-Antibody Interactions of Sulfonamides with a Monoclonal Antibody in a Fluorescence Polarization Immunoassay Using 3D-QSAR Models

1
College of Veterinary Medicine, China Agricultural University, Beijing 100094, China
2
College of Science, China Agricultural University, Beijing 100094, China
3
Southern Plains Agricultural Research Center, Agricultural Research Service, U.S. Department of Agriculture, Texas A&M University, 2881 F&B Road, College Station, TX 77845-4988, USA
*
Author to whom correspondence should be addressed.
Received: 5 March 2012 / Revised: 14 May 2012 / Accepted: 21 May 2012 / Published: 23 May 2012
(This article belongs to the Section Molecular Recognition)

Abstract

A three-dimensional quantitative structure-activity relationship (3D-QSAR) model of sulfonamide analogs binding a monoclonal antibody (MAbSMR) produced against sulfamerazine was carried out by Distance Comparison (DISCOtech), comparative molecular field analysis (CoMFA), and comparative molecular similarity indices analysis (CoMSIA). The affinities of the MAbSMR, expressed as Log10IC50, for 17 sulfonamide analogs were determined by competitive fluorescence polarization immunoassay (FPIA). The results demonstrated that the proposed pharmacophore model containing two hydrogen-bond acceptors, two hydrogen-bond donors and two hydrophobic centers characterized the structural features of the sulfonamides necessary for MAbSMR binding. Removal of two outliers from the initial set of 17 sulfonamide analogs improved the predictability of the models. The 3D-QSAR models of 15 sulfonamides based on CoMFA and CoMSIA resulted in q2cv values of 0.600 and 0.523, and r2 values of 0.995 and 0.994, respectively, which indicates that both methods have significant predictive capability. Connolly surface analysis, which mainly focused on steric force fields, was performed to complement the results from CoMFA and CoMSIA. This novel study combining FPIA with pharmacophore modeling demonstrates that multidisciplinary research is useful for investigating antigen-antibody interactions and also may provide information required for the design of new haptens. View Full-Text
Keywords: 3D-QSAR; sulfonamides; monoclonal antibody; CoMFA; CoMSIA 3D-QSAR; sulfonamides; monoclonal antibody; CoMFA; CoMSIA
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Wang, Z.; Kai, Z.; Beier, R.C.; Shen, J.; Yang, X. Investigation of Antigen-Antibody Interactions of Sulfonamides with a Monoclonal Antibody in a Fluorescence Polarization Immunoassay Using 3D-QSAR Models. Int. J. Mol. Sci. 2012, 13, 6334-6351.

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