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Cation-pi interactions in aromatics of biological and medicinal interest: electrostatic potential surfaces as a useful qualitative guide.
Open accessAbstract
The cation-pi interaction is an important, general force for molecular recognition in biological receptors. Through the sidechains of aromatic amino acids, novel binding sites for cationic ligands such as acetylcholine can be constructed. We report here a number of calculations on prototypical cation-pi systems, emphasizing structures of relevance to biological receptors and prototypical heterocycles of the type often of importance in medicinal chemistry. Trends in the data can be rationalized using a relatively simple model that emphasizes the electrostatic component of the cation-pi interaction. In particular, plots of the electrostatic potential surfaces of the relevant aromatics provide useful guidelines for predicting cation-pi interactions in new systems.
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Citations
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Metadata
- Authors
- Mecozzi, S., West, A. P., & Dougherty, D. A.
- Venue
- Proceedings of the National Academy of Sciences
- Published
- 1996-10
- Volume
- 93
- Issue
- 20
- Pages
- 10566-10571
- ISSN
- 0027-8424 (ISSN-L)
- 1091-6490
- OpenAlex
- W2067219399
- Cited by
- 592
- References
- 0
- FWCI
- 10.74
- Type
- journal article
- Language
- en
- Open access
- green
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- CoChat. (2026). Citation check: Cation-pi interactions in aromatics of biological and medicinal interest: electrostatic potential surfaces as a useful qualitative guide. https://app.cochat.ai/papers/10.1073/pnas.93.20.10566
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- Mecozzi, S., West, A. P., & Dougherty, D. A. (1996). Cation-pi interactions in aromatics of biological and medicinal interest: electrostatic potential surfaces as a useful qualitative guide. Proceedings of the National Academy of Sciences. https://doi.org/10.1073/pnas.93.20.10566
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
