Figure 17. Ligand binding affinity is relatively unaffected when the H-bonding capability is close to water. Interactions between the H-bond acceptors of three heterocyclic aromatic sulfonamide inhibitors (66, 67 and 68) with large differences in H-bonding capability and the H-bond donors from the receptor Thr200. Because the H-bonding capability of the receptor Thr200 is close to that of water, the ligand binding affinity is relatively unaffected by the varying strengths of the H-bonds that are formed. A similar inhibitor, 1H-benzimidazole-2-sulfonamide, is excluded from this comparison because its extra polar hydrogen atom affects binding affinity.

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It Is Important to Compute Intramolecular Hydrogen Bonding in Drug Design?

María J. R. Yunta

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