Calcium channel blockers (CCBs) are among the most widely used drugs in cardiovascular medicine. In this study, nine CCBs (amlodipine, felodipine, isradipine, nicardipine, nifedipine, nimodipine, nisoldipine, verapamil and diltiazem) were investigated to assess the relationship between their molecular properties and elimination data obtained from literature. The descriptors of the molecular properties of CCBs were calculated using three software packages. The relationship between computed molecular properties and elimination data collected from relevant literature, initially investigated with simple linear regression analysis, showed poor correlation (R-2 lt 0.25). Application of molecular weight or volume data as additional independent variable, multiple linear regression (MLR) revealed better correlations (R-2 similar to 0.38) between CCB renal and fecal elimination data and their lipophilicity. Excluding nimodipine from the calculations resulted in more acceptable correlations. Th...e best correlations were established after computed lipophilicity descriptor and molecular weight were applied (R-2 = 0.66 with acceptable probability value).
TY - JOUR
AU - Trbojević-Stanković, Jasna
AU - Odović, Jadranka
AU - Jelić, Ratomir
AU - Nešić, Dejan M.
AU - Stojimirović, Biljana
PY - 2015
UR - http://farfar.pharmacy.bg.ac.rs/handle/123456789/2356
AB - Calcium channel blockers (CCBs) are among the most widely used drugs in cardiovascular medicine. In this study, nine CCBs (amlodipine, felodipine, isradipine, nicardipine, nifedipine, nimodipine, nisoldipine, verapamil and diltiazem) were investigated to assess the relationship between their molecular properties and elimination data obtained from literature. The descriptors of the molecular properties of CCBs were calculated using three software packages. The relationship between computed molecular properties and elimination data collected from relevant literature, initially investigated with simple linear regression analysis, showed poor correlation (R-2 lt 0.25). Application of molecular weight or volume data as additional independent variable, multiple linear regression (MLR) revealed better correlations (R-2 similar to 0.38) between CCB renal and fecal elimination data and their lipophilicity. Excluding nimodipine from the calculations resulted in more acceptable correlations. The best correlations were established after computed lipophilicity descriptor and molecular weight were applied (R-2 = 0.66 with acceptable probability value).
PB - Srpsko biološko društvo, Beograd, i dr.
T2 - Archives of Biological Sciences
T1 - The effect of the molecular properties of calcium channel blockers on their elimination route
VL - 67
IS - 3
SP - 801
EP - 806
DO - 10.2298/ABS150127039T
ER -
@article{
author = "Trbojević-Stanković, Jasna and Odović, Jadranka and Jelić, Ratomir and Nešić, Dejan M. and Stojimirović, Biljana",
year = "2015",
url = "http://farfar.pharmacy.bg.ac.rs/handle/123456789/2356",
abstract = "Calcium channel blockers (CCBs) are among the most widely used drugs in cardiovascular medicine. In this study, nine CCBs (amlodipine, felodipine, isradipine, nicardipine, nifedipine, nimodipine, nisoldipine, verapamil and diltiazem) were investigated to assess the relationship between their molecular properties and elimination data obtained from literature. The descriptors of the molecular properties of CCBs were calculated using three software packages. The relationship between computed molecular properties and elimination data collected from relevant literature, initially investigated with simple linear regression analysis, showed poor correlation (R-2 lt 0.25). Application of molecular weight or volume data as additional independent variable, multiple linear regression (MLR) revealed better correlations (R-2 similar to 0.38) between CCB renal and fecal elimination data and their lipophilicity. Excluding nimodipine from the calculations resulted in more acceptable correlations. The best correlations were established after computed lipophilicity descriptor and molecular weight were applied (R-2 = 0.66 with acceptable probability value).",
publisher = "Srpsko biološko društvo, Beograd, i dr.",
journal = "Archives of Biological Sciences",
title = "The effect of the molecular properties of calcium channel blockers on their elimination route",
volume = "67",
number = "3",
pages = "801-806",
doi = "10.2298/ABS150127039T"
}
Trbojević-Stanković, J., Odović, J., Jelić, R., Nešić, D. M.,& Stojimirović, B. (2015). The effect of the molecular properties of calcium channel blockers on their elimination route.
Archives of Biological Sciences
Srpsko biološko društvo, Beograd, i dr.., 67(3), 801-806.
https://doi.org/10.2298/ABS150127039T
Trbojević-Stanković J, Odović J, Jelić R, Nešić DM, Stojimirović B. The effect of the molecular properties of calcium channel blockers on their elimination route. Archives of Biological Sciences. 2015;67(3):801-806
Trbojević-Stanković Jasna, Odović Jadranka, Jelić Ratomir, Nešić Dejan M., Stojimirović Biljana, "The effect of the molecular properties of calcium channel blockers on their elimination route" Archives of Biological Sciences, 67, no. 3 (2015):801-806,
https://doi.org/10.2298/ABS150127039T .
