Characterization of monoclonal anti-furosemide antibodies and molecular modeling studies of cross-reactive compounds

Development and characterization of monoclonal antibodies that differentiate between potato and tomato glycoalkaloids and aglycons

“…Determination of Minimum Energy Conformations. Molecular modeling studies were performed using a CAChe WorkSystem running on a Macin-tosh Quadra 700 equipped with an RP88 coprocessor board and a CAChe stereoscopic display (CAChe Scientific, Inc.; Beaverton, OR) as previously described (Carlin et al, 1994). Minimum energy conformations were calculated using Allinger's standard MM2 force field (Allinger, 1977) augmented to contain force field parameters for cases not addressed by MM2 (CAChe Scientific).…”

Application of computer-assisted molecular modeling for immunoassay of low molecular weight food contaminants: A review

“…Beier and Stanker used CAMM to predict antibody binding to target analytes and related compounds by comparing cross-reactivity data obtained from immunoassay competition studies with calculated minimum energy conformations and with either the electrostatic potential isosurfaces or with electron density isosurfaces of the binding and nonbinding molecules [71]. CAMM was used to evaluate antibody crossreactivity results against the veterinary drug furosemide [49], and the antibiotics sarafloxacin [34] and sulfadimethoxine [16,35] in comparison with related analogs. These studies demonstrated that CAMM can aid in understanding what structural and electronic features are important for antibody binding, and it can help explain unexpected cross-reactivity results.…”

“…Many immunoassays used for detection of low molecular weight food contaminants such as an algaecide [30], antibiotics [6,16,[31][32][33][34][35], cork taint [36], herbicides [37][38][39][40], mycotoxins [41,42], pesticides [43][44][45][46][47][48], veterinary drugs [49][50][51] and other chemicals [52][53][54][55][56] have been developed with the use of CAMM methods (Table 1). CAMM can be used to assist in hapten design, study antibody-antigen recognition in cross-reactivity studies and model antibody binding sites (Table 1).…”

Ligand Binding by Antibody IgE Lb4: Assessment of Binding Site Preferences Using Microcalorimetry, Docking, and Free Energy Simulations

“…Antibodies are generally considered to be highly specific defense agents of the immune system against invading antigens. In contrast to this general notion of specificity, over the last several years a growing number of crossreactive antibodies has become known, which bind not only the immunizing antigen, but also other ligands with similar affinity (e.g., Richards et al, 1975;Czaja et al, 1976;Varga et al, 1991a,b;Arevalo et al, 1993;Chitarra et al, 1993;Carlin et al, 1994;Roggenbuck et al, 1994;Shreder et al, 1996;Lamminmäki et al, 1997). Structurally, however, only a small subset of these antibodies and their complexes has been characterized so far, and consequently it was stated that the structural basis for antibody polyreactivity is not yet clear (Padlan, 1994).…”