Quantitative structure pharmacokinetic relationship modeling of Cephalosporins: Elimination half-life
Quantitative structure-property and relationships, often simply known as QSPR, is an analytical application that can be used to interpret the quantitative relationship between the pharmacokinetic property of a particular molecule and its structure. It is considered a major method of chemical researching all over the world today and is frequently used in various fields like agricultural, biological, environmental, and more commonly in pharmaceutical industry. Drug half-life (t1/2) is one of the key pharmacokinetic parameters for establishment of dosing regimen. Surprisingly, the relationship between the chemical structure and t1/2 is still poorly explored. The aim of the present study was to derive quantitative structure – pharmacokinetic relationships for t1/2 of cephalosporins. Molecular descriptors describing molecular size, shape and solubility were calculated from the 3D molecular structure of each cephalosporin. The final predictive models showed significant correlations with literature values of t1/2. Electrostatic and constitutional descriptors were shown to play important roles in determining drug t1/2. This novel combination of theoretical and experimental data for pharmacokinetic modeling may lead to further progress in drug development.
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