Quantitative structure pharmacokinetic relationship modeling of Cephalosporins: Elimination half-life

Anu Grover; Manish Grover; Komal Sharma

Anu Grover Faculty of Pharmacy, Pacific Academy of Higher Education and Research University, Udaipur.
Manish Grover University Institute of Pharmaceutical sciences, Panjab University, Chandigarh.
Komal Sharma Department of pharmacology, B N Institute of Pharmaceutical Sciences, Udaipur.

Abstract

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.

Keywords: Cephalosporins, ADME, QSPR

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