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Title: Assessment of the relationship between the molecular properties of calcium channel blockers and plasma protein binding data
Authors: Odovic J.
Trbojevic J.
Trbojevic-Stanković J.
Nešić D.
Jelic, Ratomir
Issue Date: 2017
Abstract: © 2017 by the Serbian Biological Society. In this study we investigated the relationship between the calcium channel blockers (CCBs), amlodipine, felodipine, isradipine, nicardipine, nifedipine, nimodipine, nisoldipine, verapamil and diltiazem, and their calculated molecular descriptors: polar surface area (PSA), molecular weight (Mw), volume value (Vol), aqueous solubility data (logS), lipophilicity (logP), acidity (pKa values) and plasma protein binding (PPB) data, obtained from relevant literature. The relationships between the computed molecular properties of selected CCBs and their PPB data were investigated by simple linear regression analysis that revealed very low correlations (R2 < 0.35). When multiple linear regression (MLR) analysis was applied to investigate reliable correlations between the CCBs' calculated molecular descriptors and PPB data, the best correlations were found for the relationships between CCBs, and PPB data and lipophilicity, and with application of the molecular descriptor (Mw, Vol, or pKa) data as additional independent variables (R2=0.623; R2=0.741; R2=0.657, respectively), with an acceptable probability value (P < 0.05), confirming that lipophilicity, together with other molecular properties, are essential for the drugs' PPB. We conclude that this could be considered as an additional in vitro approach for modeling CCBs.
Type: article
DOI: 10.2298/ABS160609094O
ISSN: 0354-4664
SCOPUS: 2-s2.0-85014995413
Appears in Collections:Faculty of Medical Sciences, Kragujevac

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