The effect of the molecular properties of calcium channel blockers on their elimination route
Nešić, Dejan M.
Article (Published version)
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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).
Keywords:Calcium channel blockers / lipophilicity / molecular weight / elimination route / nimodipine
Source:Archives of Biological Sciences, 2015, 67, 3, 801-806
- Srpsko biološko društvo, Beograd, i dr.