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Atropisomer axial chirality as a valuable tool in drug discovery

Laplante, Steven . Atropisomer axial chirality as a valuable tool in drug discovery In: 255th National Meeting and Exposition of the American-Chemical-Society (ACS), 18-22 Mars 2018, New Orleans.

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Résumé

The chirality of molecules is critical for all living systems. Given this, the design of chiral drugs could benefit enormously by building complementary fits to pockets of target macromolecules. This presentation focuses on a largely overlooked alternative source of drug chirality – atropisomerism, which has the distinct feature of creating molecular chirality as a result of hindered rotation about a bond axis. Practical tools and strategies are discussed to reveal and exploit this time-dependent property. A variety of chemotypes will be presented as an aid for recognizing atropisomeric compounds, along with computational and experiment tools for predicting and monitoring rotational characteristics. This should provide medicinal chemists with multiple options for designing compounds that rotate faster or slower, with the goal of optimizing 3D complementarity and specificity for the desired target protein. In collaboration with the FDA, a categorization scheme is proposed as a guide to help bridge the efforts of chemists at the early drug discovery stages with later efforts of development and clinical scientists. Overall, this presentation emphasizes the view that atropisomeric compounds can be successfully developed with caution and proper management.

Type de document: Document issu d'une conférence ou d'un atelier
Mots-clés libres: -
Centre: Centre INRS-Institut Armand Frappier
Date de dépôt: 16 août 2018 03:01
Dernière modification: 16 août 2018 03:01
URI: http://espace.inrs.ca/id/eprint/7492

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