Application of quantitative structure‐activity relationship analysis on an antibody and alternariol‐like compounds interaction study. Issue 6 (20th January 2019)

• Record Type: Journal Article
• Authors: Wang, Jianyi; Peng, Tao; Zhang, Xiya; Xie, Sanlei; Zheng, Pimiao; Yao, Kai; Ke, Yuebin; Wang, Zhanhui; Jiang, Haiyang
• Is Part Of: Journal of molecular recognition. Volume 32:Issue 6(2019)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2019-01-20
• Subjects: 3D‐QSAR -- alternariol -- antigen‐antibody interaction -- CoMFA -- CoMSIA -- monoclonal antibody; Molecular recognition -- Periodicals; Models, Molecular -- Periodicals; Molecular Conformation -- Periodicals; Molecular Sequence Data -- Periodicals; Molecular Structure -- Periodicals; Carrier Proteins -- Periodicals; 572.8
• DOI: 10.1002/jmr.2776
• Languages: English
• ISSNs: 0952-3499

Abstract

Abstract: The antigen‐antibody interaction determines the sensitivity and specificity of competitive immunoassay for hapten detection. In this paper, the specificity of a monoclonal antibody against alternariol‐like compounds was evaluated through indirect competitive ELISA. The results showed that the antibody had cross‐reactivity with 33 compounds with the binding affinity (expressed by IC50 ) ranging from 9.4 ng/mL to 12.0 μg/mL. All the 33 compounds contained a common moiety and similar substituents. To understand how this common moiety and substituents affected the recognition ability of the antibody, a three‐dimensional quantitative structure‐activity relationship (3D‐QSAR) between the antibody and the 33 alternariol‐like compounds was constructed using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods. The q 2 values of the CoMFA and CoMSIA models were 0.785 and 0.782, respectively, and the r 2 values were 0.911 and 0.988, respectively, indicating that the models had good predictive ability. The results of 3D‐QSAR showed that the most important factor affecting antibody recognition was the hydrogen bond mainly formed by the hydroxyl group of alternariol, followed by the hydrophobic force mainly formed by the methyl group. This study provides a reference for the design of new hapten and the mechanisms for antibody recognition. Abstract : The interaction between a monoclonal antibody and 33 alternariol‐like compounds was investigated by 3D‐QSAR. The results of CoMFA and CoMSIA models showed that the most important factor affecting antibody recognition was the hydrogen bond mainly formed by the hydroxyl group of alternariol, followed by the hydrophobic force mainly formed by the methyl group. This study is of great significance to the rational design of hapten and better understanding of the mechanisms for antibody recognition.