The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Discovery of Novel Chemotypes to a G-Protein-Coupled Receptor through Ligand-Steered Homology Modeling and Structure-Based Virtual Screening
Open accessAbstract
Melanin-concentrating hormone receptor 1 (MCH-R1) is a G-protein-coupled receptor (GPCR) and a target for the development of therapeutics for obesity. The structure-based development of MCH-R1 and other GPCR antagonists is hampered by the lack of an available experimentally determined atomic structure. A ligand-steered homology modeling approach has been developed (where information about existing ligands is used explicitly to shape and optimize the binding site) followed by docking-based virtual screening. Top scoring compounds identified virtually were tested experimentally in an MCH-R1 competitive binding assay, and six novel chemotypes as low micromolar affinity antagonist "hits" were identified. This success rate is more than a 10-fold improvement over random high-throughput screening, which supports our ligand-steered method. Clearly, the ligand-steered homology modeling method reduces the uncertainty of structure modeling for difficult targets like GPCRs.
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Cites
Crystal Structure of Rhodopsin: A G Protein-Coupled Receptor
Palczewski, K., Kumasaka, T., Hori, T., Behnke, C. A., Motoshima, H., Fox, B. A., Trong, I. L., Teller, D. C., Okada, T., Stenkamp, R. E., et al. (2000) · Science · doi:10.1126/science.289.5480.739 · Cited by 5,637
The Retinal Conformation and its Environment in Rhodopsin in Light of a New 2.2 Å Crystal Structure
Okada, T., Sugihara, M., Bondar, A.-N., Elstner, M., Entel, P., & Buss, V. (2004) · Journal of Molecular Biology · doi:10.1016/j.jmb.2004.07.044 · Cited by 1,049
Comparative modeling for protein structure prediction
Ginalski, K. (2006) · Current Opinion in Structural Biology · doi:10.1016/j.sbi.2006.02.003 · Cited by 296
Cited by
Bowers, E. M., Yan, G., Mukherjee, C., Orry, A., Wang, L., Holbert, M. A., Crump, N. T., Hazzalin, C. A., Liszczak, G., Yuan, H., et al. (2010) · Chemistry & Biology · doi:10.1016/j.chembiol.2010.03.006 · Cited by 666
Self-citationA practical guide to large-scale docking
Bender, B. J., Gahbauer, S., Luttens, A., Lyu, J., Webb, C. M., Stein, R. M., Fink, E. A., Balius, T. E., Carlsson, J., Irwin, J. J., et al. (2021) · Nature Protocols · doi:10.1038/s41596-021-00597-z · Cited by 546
Normal Mode Analysis of Biomolecular Structures: Functional Mechanisms of Membrane Proteins
Bahar, I., Lezon, T. R., Bakan, A., & Shrivastava, I. H. (2010) · Chemical Reviews · doi:10.1021/cr900095e · Cited by 537
Automated Docking Screens: A Feasibility Study
Irwin, J. J., Shoichet, B. K., Mysinger, M. M., Huang, N., Colizzi, F., Wassam, P., & Cao, Y. (2009) · Journal of Medicinal Chemistry · doi:10.1021/jm9006966 · Cited by 286
Allosteric ligands for the pharmacologically dark receptors GPR68 and GPR65
Huang, X.-P., Karpiak, J., Kroeze, W. K., Zhu, H., Chen, X., Moy, S. S., Saddoris, K. A., Nikolova, V. D., Farrell, M. S., Wang, S., et al. (2015) · Nature · doi:10.1038/nature15699 · Cited by 284
Metadata
- Authors
- Cavasotto, C. N., Orry, A. J. W., Murgolo, N. J., Czarniecki, M. F., Kocsi, S. A., Hawes, B. E., O’Neill, K. A., Hine, H., Burton, M. S., Voigt, J. H., Abagyan, R. A., Bayne, M. L., & Monsma, F. J.
- Venue
- Journal of Medicinal Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2008-01-17
- Volume
- 51
- Issue
- 3
- Pages
- 581-588
- ISSN
- 0022-2623 (ISSN-L)
- 1520-4804
- OpenAlex
- W2170665326
- Cited by
- 167
- References
- 3
- FWCI
- 30.05
- Type
- journal article
- Language
- en
- Open access
- green
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- Cavasotto, C. N., Orry, A. J. W., Murgolo, N. J., Czarniecki, M. F., Kocsi, S. A., Hawes, B. E., O’Neill, K. A., Hine, H., Burton, M. S., Voigt, J. H., Abagyan, R. A., Bayne, M. L., & Monsma, F. J. (2008). Discovery of Novel Chemotypes to a G-Protein-Coupled Receptor through Ligand-Steered Homology Modeling and Structure-Based Virtual Screening. Journal of Medicinal Chemistry. https://doi.org/10.1021/jm070759m
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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.
