Molecular modeling of hapten structure and relevance to broad specificity immunoassay of sulfonamide antibiotics

Molecular modeling of hapten structure was used to predict and influence, t hrough appropriate synthetic work, the outcome of an immunization program. Examination of the structures of sulfonamide antibiotics led to the develop ment of a hypothesis and the consequent synthesis of a sulfacetamide-protei n immunogen aimed at the generation of broad specificity anti-sulfonamide a ntibodies. The antisera generated, alongside anti-sulfachlorpyradizine anti sera generated at the same time, were characterized for cross-reactions aga inst a range of sulfonamide drugs, and were found to exhibit good but not t he desired broad specificity. Discussion is presented as to the reasons for the failure of the hypothesis. Further hypotheses are developed and specul ation is made as to the future of molecular modeling in immunochemical rese arch.