Hapten–antibody recognition studies in competitive immunoassay of α‐zearalanol analogs by computational chemistry and Pearson Correlation analysis

Abstract

The molecular recognition of hapten-antibody is a fundamental event in competitive immunoassay, which guarantees the sensitivity and specificity of immunoassay for the detection of haptens. The aim of this study is to investigate the correlation between binding ability of one monoclonal antibody, 1H9B4, recognizing and the molecular aspects of α-zearalanol analogs. The mouse-derived monoclonal antibody was produced by using α-zearalanol conjugated to bovine serum albumin as an immunogen. The antibody recognition abilities, expressed as IC(50) values, were determined by a competitive ELISA. All of the hapten molecules were optimized by Density Function Theory (DFT) at B3LYP/ 6-31G* level and the conformation and electrostatic molecular isosurface were employed to explain the molecular recognition between α-zearalanol analogs and antibody 1H9B4. Pearson Correlation analysis between molecular descriptors and IC(50) values was qualitatively undertaken and the results showed that one molecular descriptor, surface of the hapten molecule, clearly demonstrated linear relationship with antibody recognition ability, where the relationship coefficient was 0.88 and the correlation was significant at p < 0.05 level. The study shows that computational chemistry and Pearson Correlation analysis can be used as tool to help the immunochemistries better understand the processing of antibody recognition of hapten molecules in competitive immunoassay.

Altered of apoptotic markers of both extrinsic and intrinsic pathways induced by hepatitis C virus infection in peripheral blood mononuclear cells

“…Group 4 showed a significant increase of CASP9 and CYCS , this found was already supported by at least another group that reported same results associated with significant increases in ALT and AFP levels 24. The indirect markers of fibrosis reflect alterations in hepatic function.…”

Development of an Ultrasensitive Immunoassay for Detecting Tartrazine

“…We concluded that the sulfonic acid groups had strong electron-withdrawing ability, and the absence of the sodium sulfonates could cause the charge distribution of hapten derivatives to significantly differ from that of the tartrazine molecule. However, the charge distribution is crucial for recognition of the antigens by the major histocompatibility complex (MHC), and this has a major influence on the production of antibodies [26,27]. This demonstrates that the sulfonic acid groups of tartrazine play an irreplaceable role in the induction of specific antibody generation, and should be retained in the process of hapten design and synthesis.…”

Investigation of the effect of hapten heterology in the enzyme-linked immunosorbent assay for Sudan I

“…In addition, the computational simulation was employed to investigate these effects in theory. If the charge distribution of hapten derivatives is similar to the target, the antibodies produced will be more specific (Wang, Luo, Cheng, Zhang, & Shen, 2011;Xu, Shen, et al, 2009). The results of charge distribution of atoms in Sudan I and three related hapten derivatives are shown in Figure 3.…”