The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Halogen Bonding—A Novel Interaction for Rational Drug Design?
Open accessAbstract
Although recognized in small molecules for quite some time, the implications of halogen bonding in biomolecular systems are only now coming to light. In this study, several systems of proteins in complex with halogenated ligands have been investigated by using a two-layer QM/MM ONIOM methodology. In all cases, the halogen-oxygen distances are shown to be much less than the van der Waals radius sums. Single-point energy calculations unveil that the interaction becomes comparable in magnitude to classical hydrogen bonding. Furthermore, we found that the strength of the interactions attenuates in the order H approximately I > Br > Cl. These results agree well with the characteristics discovered within small model halogen-bonded systems. A detailed analysis of the interactions reveals that halogen bonding interactions are responsible for the different conformation of the molecules in the active site. This study would help to establish such interaction as a potential and effective tool in the context of drug design.
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Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
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Scapin, G., Patel, S. B., Lisnock, J., Becker, J. W., & LoGrasso, P. V. (2003) · Chemistry & Biology · doi:10.1016/s1074-5521(03)00159-5 · Cited by 131
Cited by
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Schaller, D., Šribar, D., Noonan, T., Deng, L., Nguyen, T. N., Pach, S., Machalz, D., Bermudez, M., & Wolber, G. (2020) · WIREs Computational Molecular Science · doi:10.1002/wcms.1468 · Cited by 269
Computational tools to model halogen bonds in medicinal chemistry.
Ford, M. C., & Ho, P. S. (2016) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.5b00997 · Cited by 143
A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions.
Yang, Z., Liu, Y., Chen, Z., Xu, Z., Shi, J., Chen, K., & Zhu, W. (2015) · Journal of Molecular Modeling · doi:10.1007/s00894-015-2681-6 · Cited by 23
Metadata
- Authors
- Lu, Y., Shi, T., Wang, Y., Yang, H., Yan, X., Luo, X., Jiang, H., & Zhu, W.
- Venue
- Journal of Medicinal Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-04-09
- Volume
- 52
- Issue
- 9
- Pages
- 2854-2862
- ISSN
- 0022-2623 (ISSN-L)
- 1520-4804
- OpenAlex
- W1999798503
- Cited by
- 559
- References
- 2
- FWCI
- 33.82
- Type
- journal article
- Language
- en
- Open access
- green
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- Lu, Y., Shi, T., Wang, Y., Yang, H., Yan, X., Luo, X., Jiang, H., & Zhu, W. (2009). Halogen Bonding—A Novel Interaction for Rational Drug Design? Journal of Medicinal Chemistry. https://doi.org/10.1021/jm9000133
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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.
