title: Application of computer-assisted molecular modeling for immunoassay of low molecular weight food contaminants: A review.
abstract: Immunoassay for low molecular weight food contaminants, such as pesticides, veterinary drugs, and mycotoxins is now a well-established technique which meets the demand for a rapid, reliable, and cost-effective analytical method. However, due to limited understanding of the molecular structure of antibody binding sites and antigenic epitopes, as well as the intermolecular binding forces that come into play, the traditional 'trial and error' method used to develop antibodies still remains the method of choice. Therefore, development of enhanced immunochemical techniques for specific- and generic-assays, requires new approaches for antibody design that will improve affinity and specificity of the antibody in a more rapid and economic manner. Computer-assisted molecular modeling (CAMM) has been demonstrated to be a useful tool to help the immunochemist develop immunoassays. CAMM methods can be used to help direct improvements to important antibody features, and can provide insights into the effects of molecular structure on biological activity that are difficult or impossible to obtain in any other way. In this review, we briefly summarize applications of CAMM in immunoassay development, including assisting in hapten design, explaining cross-reactivity, modeling antibody-antigen interactions, and providing insights into the effects of the mouse body temperature on the three-dimensional conformation of a hapten during antibody production. The fundamentals and theory, programs and software, limitations, and prospects of CAMM in immunoassay development were also discussed.
authors: College of Food Science, South China Agricultural University, Guangzhou 510642, China.
authors: Zhen-Lin
authors: ZL
authors: Xu
authors: Yu-Dong
authors: YD
authors: Shen
authors: Ross C
authors: RC
authors: Beier
authors: Jin-Yi
authors: JY
authors: Yang
authors: Hong-Tao
authors: HT
authors: Lei
authors: Hong
authors: H
authors: Wang
authors: Yuan-Ming
authors: YM
authors: Sun
mesh_terms: D000818:Animals; D000906:Antibodies / Q000737:chemistry / Q000276:immunology; D003198:Computer Simulation; D005504:Food Analysis; D006241:Haptens / Q000737:chemistry* / Q000276:immunology*; D006801:Humans; D007118:Immunoassay / Q000379:methods*; D008958:Models, Molecular
chemical_list: D000906:Antibodies; D006241:Haptens