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Binding Constants of Substituted Benzoic Acids with Bovine Serum Albumin

Chemical Institute, Kremlevskaya 18, Kazan Federal University, 420008 Kazan, Russia
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Pharmaceuticals 2020, 13(2), 30; https://doi.org/10.3390/ph13020030
Received: 4 February 2020 / Revised: 14 February 2020 / Accepted: 19 February 2020 / Published: 20 February 2020
(This article belongs to the Section Medicinal Chemistry)
Experimental data on the affinity of various substances to albumin are essential for the development of empirical models to predict plasma binding of drug candidates. Binding of 24 substituted benzoic acid anions to bovine serum albumin was studied using spectrofluorimetric titration. The equilibrium constants of binding at 298 K were determined according to 1:1 complex formation model. The relationships between the ligand structure and albumin affinity are analyzed. The binding constant values for m- and p-monosubstituted acids show a good correlation with the Hammett constants of substituents. Two- and three-parameter quantitative structure–activity relationship (QSAR) models with theoretical molecular descriptors are able to satisfactorily describe the obtained values for the whole set of acids. It is shown that the electron-density distribution in the aromatic ring exerts crucial influence on the albumin affinity. View Full-Text
Keywords: albumin; binding constant; benzoic acids; spectrofluorimetry; Hammett constants; QSAR albumin; binding constant; benzoic acids; spectrofluorimetry; Hammett constants; QSAR
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Khaibrakhmanova, D.; Nikiforova, A.; Sedov, I. Binding Constants of Substituted Benzoic Acids with Bovine Serum Albumin. Pharmaceuticals 2020, 13, 30.

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