The solid phase microextraction (SPME) developed by Pawliszyn [1] allows one to monitor the drug concentration in blood by the simple and effective way. In this work we have investigated the nature of interaction between oxprenolol (1) and polypyrrole (2) on the theoretical level. The former is a beta-adrenergic antagonist drug used in treatment of hypertension, angina pectoris, and arrhythmias. The later is a polymer used as an active sorbent of the drug.

                              1                                                   2

As a representative for the polypyrrole we have used the a-a N-anti heptamer. Geometries of separated molecules were optimized on the DFT B3LYP/6-31G** level of theory. The Interaction were determined by the minimization of the energy of system consist of two separated molecules (1) and (2). and analysis of the electrostatic potential distribution in resulting complex (3).

[1] J. Pawliszyn, Solid-phase Microextraction: Theory and practice, Wiley-VCH, New York, USA, 1997

This work was financially supported by professor’s subsidy awarded (BB) by the Foundation for Polish Science (FNP)

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