Scanning alanine mutagenesis of hexatoxins when combined with the 3D structure yielded information about the structural features which crucially contribute to the insecticidal activities of these peptides. These structure features were digested into a 3D search term for mining commercially available compound databases. Screening the resultant hits by insect bioassay yielded insecticidal leads. One family of leads, triazines, was optimized with guidance from SAR and the 3D search term. This led to a class of aryl triazines and pyrimidines with greatly increased mosquitocidal activity as well as lepidopteran activity.

Imitating insecticidal spider peptides: In silico screening and optimization of a new heterocyclic family of mosquitocides

244th National Meeting (2012)

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