Abstract
A new molecular model for quinolone haptens was developed based on molecular field-overlapping. The quanlitive modeling of 3-D conformations showed that the conformation difference among quinolones is caused mainly by the different substitutes at the 1 and 7 positions. The 8-substitute also showed some effect by its inter-reaction with the 1-substitute. The conformational similarity of 27 quinolones to each other was for the first time calculated and exploited for a selection of haptens according to desired broad specificity of corresponding antibodies. The developed model was preliminarily validated with antibodies against different quinolones. A significant positive correlation (R = 0.7793) was observed between calculated overlapping coefficients of haptens and the cross-reactivity of corresponding polyclonal antibodies (Pabs), which confirmed the overall accuracy of the developed model and its application in quantitative structure-activity relationship analysis. On the basis of molecular modeling results, the strategy for the production of broad specific antibodies against quinolones was suggested and the potentiality of several candidates was predicted.
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