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- W4313454405 abstract "Among non-covalent interactions, B-H⋯π and C-H⋯π hydrogen bonding is rather weak and less studied. Nevertheless, since both can affect the energetics of protein-ligand binding, their understanding is an important prerequisite for reliable predictions of affinities. Through a combination of high-resolution X-ray crystallography and quantum-chemical calculations on carbonic anhydrase II/carborane-based inhibitor systems, this paper provides the first example of B-H⋯π hydrogen bonding in a protein-ligand complex. It shows that the B-H⋯π interaction is stabilized by dispersion, followed by electrostatics. Furthermore, it demonstrates that the similar C-H⋯π interaction is twice as strong, with a slightly smaller contribution of dispersion and a slightly higher contribution of electrostatics. Such a detailed insight will facilitate the rational design of future protein ligands, controlling these types of non-covalent interactions." @default.
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- W4313454405 date "2023-01-01" @default.
- W4313454405 modified "2023-10-18" @default.
- W4313454405 title "B–H⋯π and C–H⋯π interactions in protein–ligand complexes: carbonic anhydrase II inhibition by carborane sulfonamides" @default.
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- W4313454405 doi "https://doi.org/10.1039/d2cp04673c" @default.
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