In the last century, random screening (synthesis and bioassay), modification of natural products, and analog synthesis were the orthodox approaches to develop novel biologically active compounds. In the 21th century, high-throughput screening and in silico screening have been introduced in the drug discovery field as well as in pesticide discovery. However, at the personal level, even though most synthetic chemists are capable of using standard computer platforms, the majority of them do not employ computational chemistry. Herein I will present work demonstrating that synthetic chemists can easily employ computer-based modeling to discover new ideas and chemical scaffolds for ligand design. An example will be presented using docking simulations for the molecular design of ecdysone agonists. Molecular modeling of ecdysone agonists is attractive, because the ligand binding sites are rather varied among species enabling the selection of species-specific structures. Consequently, the results of computational modeling can enable the design of species-selective insecticides.

Rational design of ecdysone agonists based on the ligand-receptor interaction

248th National Meeting (2014)

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