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Mukherjee, Sujoy; Huang, Cancan; Guerra, Francisco; Wang, Ke; Oldfield, Eric
Journal of the American Chemical Society, 06/2009, Letnik: 131, Številka: 24Journal Article
We have used isothermal titration calorimetry (ITC) to study the thermodynamics of binding of 12 bisphosphonates to human bone. The ITC results show that there are two binding sites. Site A is the weak, highly populated site seen by NMR and is characterized by an average ΔG of binding of −5.2 kcal. Site B is a strong binding site characterized by a ΔG of binding of −8.5 kcal. Binding to both sites is overwhelmingly entropy driven. Using a thermodynamic group approach and a linear regression method, we predict the ΔG of binding of all 12 compounds with an R 2 = 0.95 (a 0.19 kcal error variance estimate, ∼3% of the total ΔG range), opening up the way to designing novel chemotherapy, immunotherapy, and anti-infectious disease drugs having weak bone binding affinity.
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