Molecular chameleons in drug discovery
Author:
Publisher
Springer Science and Business Media LLC
Subject
General Chemical Engineering,General Chemistry
Link
https://www.nature.com/articles/s41570-023-00563-1.pdf
Reference88 articles.
1. Hoy, K. L. New values of the solubility parameters from vapor pressure data. J. Paint. Technol. 42, 76–118 (1970).
2. Carrupt, P.-A. et al. Morphine 6-glucuronide and morphine 3-glucuronide as molecular chameleons with unexpected lipophilicity. J. Med. Chem. 34, 1272–1275 (1991).
3. Whitty, A. et al. Quantifying the chameleonic properties of macrocycles and other high-molecular-weight drugs. Drug Discov. Today 21, 712–717 (2016). An educational description of what a molecular chameleon is, the benefits chameleonicity provides in drug discovery and why chameleonicity becomes increasingly important as the MW of drugs increases.
4. Rossi Sebastiano, M. et al. Impact of dynamically exposed polarity on permeability and solubility of chameleonic drugs beyond the rule of 5. J. Med. Chem. 61, 4189–4202 (2018). Analysis of crystal structures for a large set of drugs reveals the drugs’ calculated minimum SA 3D PSA values to be useful descriptors of cell permeability, and highlights dynamic formation of intramolecular hydrogen bonds and shielding of polar groups by aromatic groups as particularly effective in conferring chameleonicity.
5. Over, B. et al. Structural and conformational determinants of macrocycle cell permeability. Nat. Chem. Biol. 12, 1065–1074 (2016).
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