TY  - JOUR
AU  - Odović, Jadranka
AU  - Trbojević, Jovana B.
AU  - Trbojević-Stanković, Jasna
AU  - Nešić, Dejan M.
AU  - Jelić, Ratomir
PY  - 2017
UR  - https://farfar.pharmacy.bg.ac.rs/handle/123456789/2904
AB  - 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 lt 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 lt 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.
PB  - Srpsko biološko društvo, Beograd, i dr.
T2  - Archives of Biological Sciences
T1  - Assessment of the relationship between the molecular properties of calcium channel blockers and plasma protein binding data
VL  - 69
IS  - 1
SP  - 175
EP  - 179
DO  - 10.2298/ABS160609094O
ER  - 

@article{
author = "Odović, Jadranka and Trbojević, Jovana B. and Trbojević-Stanković, Jasna and Nešić, Dejan M. and Jelić, Ratomir",
year = "2017",
abstract = "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 lt 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 lt 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.",
publisher = "Srpsko biološko društvo, Beograd, i dr.",
journal = "Archives of Biological Sciences",
title = "Assessment of the relationship between the molecular properties of calcium channel blockers and plasma protein binding data",
volume = "69",
number = "1",
pages = "175-179",
doi = "10.2298/ABS160609094O"
}

Odović, J., Trbojević, J. B., Trbojević-Stanković, J., Nešić, D. M.,& Jelić, R.. (2017). Assessment of the relationship between the molecular properties of calcium channel blockers and plasma protein binding data. in Archives of Biological Sciences
Srpsko biološko društvo, Beograd, i dr.., 69(1), 175-179.
https://doi.org/10.2298/ABS160609094O

Odović J, Trbojević JB, Trbojević-Stanković J, Nešić DM, Jelić R. Assessment of the relationship between the molecular properties of calcium channel blockers and plasma protein binding data. in Archives of Biological Sciences. 2017;69(1):175-179.
doi:10.2298/ABS160609094O .

Odović, Jadranka, Trbojević, Jovana B., Trbojević-Stanković, Jasna, Nešić, Dejan M., Jelić, Ratomir, "Assessment of the relationship between the molecular properties of calcium channel blockers and plasma protein binding data" in Archives of Biological Sciences, 69, no. 1 (2017):175-179,
https://doi.org/10.2298/ABS160609094O . .