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, through appropriate synthetic work, the outcome of an immunization program. Examination of the structures of sulfonamide antibiotics led to the development of a hypothesis and the consequent synthesis of a sulfacetamide-protein immunogen aimed at the generation of broad specificity anti-sulfonamide antibodies. The antisera generated, alongside anti-sulfachlorpyradizine antisera generated at the same time, were characterized for cross-reactions against a range of sulfonamide drugs, and were found to exhibit good but not the desired broad specificity. Discussion is presented as to the reasons for the failure of the hypothesis. Further hypotheses are developed and speculation is made as to the future of molecular modeling in immunochemical research.