Concepedia

Two conformers of a tyrosine kinase inhibitor (AG-1478) disclosed using simulated UV-Vis absorption spectroscopy

Muhammad Khattab, Subhojyoti Chatterjee, Andrew H. A. Clayton, Feng Wang

New Journal of Chemistry · 2016 · 19 citations · 29 references

Concepts

Natural SciencesChemistryMedicinal ChemistryDrug DiscoverySpectroscopyStructural BiologyConformational AnalysisEnzyme InhibitionMolecular ModelingMolecular SymmetryTyrosine Kinase InhibitorsUltraviolet-visible SpectroscopyConformational Electronic EffectsKinase InhibitorsQuantum Mechanical Model

Abstract

A quantum mechanical rationale for the observed UV-Vis spectrum of anti-cancer drug AG-1478 was accomplished using two conformers.

References

29

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Natural Sciences, Chemistry, Physics +13

Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model

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Natural Sciences, Chemistry, Computational Chemistry +14

Structures of the Tyrosine Kinase Domain of Fibroblast Growth Factor Receptor in Complex with Inhibitors

Moosa Mohammadi, Gerald McMahon, Li Sun et al. · Science · 1997 · 1.1K citations · Full text

Life Sciences, Medicinal Chemistry, Pharmacology +17

Rational design of inhibitors that bind to inactive kinase conformations

Yi Liu, Nathanael S. Gray · Nature Chemical Biology · 2006 · 1.1K citations · Full text

Pharmacy, Medicinal Chemistry, Molecular Biology +14

Energy-Cascaded Upconversion in an Organic Dye-Sensitized Core/Shell Fluoride Nanocrystal

Guanying Chen, Jossana A. Damasco, Hailong Qiu et al. · Nano Letters · 2015 · 402 citations · Full text

Natural Sciences, Chemistry, Materials Science +17